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Chemical ID: 5876013

CCCCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3Cl)C(=O)c4cccc(c4)F

Chemical ID:

5876013

Name [?]:

N-[1-[3-(2-chlorophenyl)-4-oxo-quinazolin-2-yl]ethyl]-3-fluoro-N-hexyl-benzamide

SMILES [?]:

CCCCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3Cl)C(=O)c4cccc(c4)F

InChi [?]:

InChI=1/C29H29ClFN3O2/c1-3-4-5-10-18-33(28(35)21-12-11-13-22(31)19-21)20(2)27-32-25-16-8-6-14-23(25)29(36)34(27)26-17-9-7-15-24(26)30/h6-9,11-17,19-20H,3-5,10,18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,9,2,3,4,15,24,14,23,5,32,31,33,16,25,13,22,6,35,8,30,34,17,26,12,21,10,28,18,27,36,11,7,20,29,19/rA:36cCCCCCCNCCCNCCCCCCCONCCCCCCClCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;s8;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;s21;d22;s23;d24;d21s25;s26;s7;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉ClFN₃O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6738
Area:	702.783
Solvation:	-3.89574
Coulombic:	-47.0603

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	506.011
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.47
LogP (Chemaxon):	6.68

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