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Chemical ID: 6240313

CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2c(nc3n2ccc(c3)C)c4ccc(cc4)F

Chemical ID:

6240313

Name [?]:

3,4,5-triethoxy-N-[8-(4-fluorophenyl)-3-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]-benzamide

SMILES [?]:

CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2c(nc3n2ccc(c3)C)c4ccc(cc4)F

InChi [?]:

InChI=1/C27H28FN3O4/c1-5-33-21-15-19(16-22(34-6-2)25(21)35-7-3)27(32)30-26-24(18-8-10-20(28)11-9-18)29-23-14-17(4)12-13-31(23)26/h8-16H,5-7H2,1-4H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,15,12,28,2,14,11,30,34,31,33,25,24,27,5,7,26,29,6,32,4,8,22,20,9,19,16,35,21,18,23,17,3,13,10/E:(1,2)(5,6)(8,9)(10,11)(15,16)(21,22)(33,34)/rA:35nCCOCCCCCCOCCOCCCONCCNCNCCCCCCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s13;s14;s6;d16;s16;s18;d19;s20;d21;s19s22;s23;d24;s25;s22d26;s26;s20;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈FN₃O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2713
Area:	728.222
Solvation:	-7.93429
Coulombic:	-58.3095

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	477.527
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.53
LogP (Chemaxon):	5.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value