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Chemical ID: 5875315

CCCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)F)C(=O)c4ccc(cc4)CCCC

Chemical ID:

5875315

Name [?]:

4-butyl-N-[1-[3-(4-fluorophenyl)-4-oxo-quinazolin-2-yl]propyl]-N-pentyl-benzamide

SMILES [?]:

CCCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)F)C(=O)c4ccc(cc4)CCCC

InChi [?]:

InChI=1/C33H38FN3O2/c1-4-7-11-23-36(32(38)25-17-15-24(16-18-25)12-8-5-2)30(6-3)31-35-29-14-10-9-13-28(29)33(39)37(31)27-21-19-26(34)20-22-27/h9-10,13-22,30H,4-8,11-12,23H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,39,9,2,38,8,3,37,15,14,4,36,16,13,32,34,31,35,23,25,22,26,5,33,30,24,21,17,12,7,10,28,18,27,11,6,20,29,19/E:(15,16)(17,18)(19,20)(21,22)/rA:39cCCCCCNCCCCNCCCCCCCONCCCCCCFCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s7;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;s21;d22;s23;d24;d21s25;s24;s6;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₈FN₃O₂
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	15.8861
Area:	772.812
Solvation:	-3.43422
Coulombic:	-48.8579

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	527.672
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	8.67
LogP (Chemaxon):	7.89

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