ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7218708

CC(C)(C)C1CCc2c(c(no2)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)F)C1

Chemical ID:

7218708

Name [?]:

[4-[(4-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydrobenzo[d]isoxazol-3-yl)-methanone

SMILES [?]:

CC(C)(C)C1CCc2c(c(no2)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)F)C1

InChi [?]:

InChI=1/C23H30FN3O2/c1-23(2,3)17-6-9-20-19(14-17)21(25-29-20)22(28)27-12-10-26(11-13-27)15-16-4-7-18(24)8-5-16/h4-5,7-8,17H,6,9-15H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,4,23,27,6,24,26,7,17,19,16,20,29,21,22,5,25,9,8,10,13,2,28,11,18,15,14,12/E:(1,2,3)(4,5)(7,8)(10,11)(12,13)/rA:29cCCCCCCCCCCNOCONCCN+CCCCCCCCCFC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;s8s11;s10;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s25;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₁FN₃O₂₊
All Atoms:	60
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.8394
Area:	605.632
Solvation:	-33.9802
Coulombic:	4.33942

Bond Count [?]

All:	32
Single:	26
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	400.51
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.67
LogP (Chemaxon):	4.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value