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Chemical ID: 5876338

Cc1ccc(c(c1)C)n2c(=O)c3ccccc3nc2C(C)N(CCc4ccccc4)C(=O)c5ccc(cc5)F

Chemical ID:

5876338

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)n2c(=O)c3ccccc3nc2C(C)N(CCc4ccccc4)C(=O)c5ccc(cc5)F

InChi [?]:

InChI=1/C33H30FN3O2/c1-22-13-18-30(23(2)21-22)37-31(35-29-12-8-7-11-28(29)33(37)39)24(3)36(20-19-25-9-5-4-6-10-25)32(38)26-14-16-27(34)17-15-26/h4-18,21,24H,19-20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,21,28,27,29,14,15,26,30,13,16,3,34,38,35,37,4,24,23,7,2,6,20,25,33,36,12,17,5,19,31,10,39,18,22,9,32,11/E:(5,6)(9,10)(14,15)(16,17)/rA:39cCCCCCCCCNCOCCCCCCNCCCNCCCCCCCCCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s25;d26;s27;d28;d25s29;s22;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:	13.1852
Area:	680.588
Solvation:	-3.82954
Coulombic:	-47.8008

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:	6.89
LogP (Chemaxon):	7.12

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