ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3861721

Chemical ID:

3861721

Name [?]:

N-cyclohexyl-8-(4-fluorophenyl)-5-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1cccc2n1c(c(n2)c3ccc(cc3)F)NC4CCCCC4

InChi [?]:

InChI=1/C20H22FN3/c1-14-6-5-9-18-23-19(15-10-12-16(21)13-11-15)20(24(14)18)22-17-7-3-2-4-8-17/h5-6,9-13,17,22H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,4,3,20,24,5,12,16,13,15,2,11,14,19,6,9,8,17,18,10,7/E:(3,4)(7,8)(10,11)(12,13)/rA:24nCCCCCCNCCNCCCCCCFNCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s14;s8;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂FN₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.73941
Area:	488.819
Solvation:	-2.48107
Coulombic:	-29.1431

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	323.407
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.31
LogP (Chemaxon):	4.68

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