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Chemical ID: 5874617

CC(c1nc2ccccc2c(=O)n1c3ccc(cc3)OC)N(CCc4ccccc4)C(=O)c5ccc(cc5)F

Chemical ID:

5874617

Name [?]:

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

SMILES [?]:

CC(c1nc2ccccc2c(=O)n1c3ccc(cc3)OC)N(CCc4ccccc4)C(=O)c5ccc(cc5)F

InChi [?]:

InChI=1/C32H28FN3O3/c1-22(35(21-20-23-8-4-3-5-9-23)31(37)24-12-14-25(33)15-13-24)30-34-29-11-7-6-10-28(29)32(38)36(30)26-16-18-27(39-2)19-17-26/h3-19,22H,20-21H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,28,27,29,8,7,26,30,9,6,34,38,35,37,15,19,16,18,24,23,2,25,33,36,14,17,10,5,3,31,11,39,4,22,13,32,12,20/E:(4,5)(8,9)(12,13)(14,15)(16,17)(18,19)/rA:39cCCCNCCCCCCCONCCCCCCOCNCCCCCCCCCOCCCCCCF/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s2;s22;s23;s24;s25;d26;s27;d28;d25s29;s22;d31;s31;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₂₈FN₃O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6041
Area:	718.419
Solvation:	-5.35637
Coulombic:	-54.0479

Bond Count [?]

All:	43
Single:	28
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	521.582
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.14
LogP (Chemaxon):	5.93

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