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Chemical ID: 6240358

Cc1ccn2c(c1)nc(c2NC(=O)c3ccc(cc3)F)c4ccc(c(c4)OC)OC

Chemical ID:

6240358

Name [?]:

N-[8-(3,4-dimethoxyphenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-4-fluoro-benzamide

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(=O)c3ccc(cc3)F)c4ccc(c(c4)OC)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,28,15,19,22,16,18,23,3,4,7,26,2,14,21,17,24,25,6,9,10,12,20,8,11,5,13,29,27/E:(4,5)(7,8)/rA:30nCCCCNCCNCCNCOCCCCCCFCCCCCCOCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s9;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.20719
Area:	612.008
Solvation:	-7.093
Coulombic:	-50.7957

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:	4.48
LogP (Chemaxon):	4.52

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