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Chemical ID: 6240316

Cc1ccn2c(c1)nc(c2NC(=O)c3ccc(cc3OC)OC)c4ccc(cc4)F

Chemical ID:

6240316

Name [?]:

N-[8-(4-fluorophenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-2,4-dimethoxy-benzamide

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(=O)c3ccc(cc3OC)OC)c4ccc(cc4)F

InChi [?]:

InChI=1/C23H20FN3O3/c1-14-10-11-27-20(12-14)25-21(15-4-6-16(24)7-5-15)22(27)26-23(28)18-9-8-17(29-2)13-19(18)30-3/h4-13H,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,23,21,25,29,26,28,16,15,3,4,7,18,2,24,27,17,14,19,6,9,10,12,30,8,11,5,13,22,20/E:(4,5)(6,7)/rA:30nCCCCNCCNCCNCOCCCCCCOCOCCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s9;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀FN₃O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.38981
Area:	608.172
Solvation:	-6.8145
Coulombic:	-50.0532

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	405.422
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.75
LogP (Chemaxon):	4.52

Name Annotations

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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