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Chemical ID: 5875664

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(Cc4ccccc4)C(=O)c5ccc(cc5)F

Chemical ID:

5875664

Name [?]:

N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-4-fluoro-benzamide

SMILES [?]:

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(Cc4ccccc4)C(=O)c5ccc(cc5)F

InChi [?]:

InChI=1/C33H30FN3O2/c1-4-30(36(21-24-10-6-5-7-11-24)32(38)25-15-17-26(34)18-16-25)31-35-29-13-9-8-12-28(29)33(39)37(31)27-19-14-22(2)23(3)20-27/h5-20,30H,4,21H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,21,2,28,27,29,9,8,26,30,10,7,17,34,38,35,37,16,20,24,18,19,25,33,36,15,11,6,3,4,31,12,39,5,23,14,32,13/E:(6,7)(10,11)(15,16)(17,18)/rA:39cCCCCNCCCCCCCONCCCCCCCCNCCCCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s18;s3;s23;s24;s25;d26;s27;d28;d25s29;s23;d31;s31;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₀FN₃O₂
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7273
Area:	662.894
Solvation:	-3.84504
Coulombic:	-47.1066

Bond Count [?]

All:	43
Single:	28
Double:	15
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	519.609
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.3
LogP (Chemaxon):	7.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value