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Chemical ID: 5875240

CCC(c1nc2ccccc2c(=O)n1c3cccc(c3)C)N(CCc4ccccc4)C(=O)c5ccccc5F

Chemical ID:

5875240

Name [?]:

2-fluoro-N-[1-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]propyl]-N-phenethyl-benzamide

SMILES [?]:

CCC(c1nc2ccccc2c(=O)n1c3cccc(c3)C)N(CCc4ccccc4)C(=O)c5ccccc5F

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,21,2,28,27,29,35,9,36,8,17,18,26,30,16,34,10,37,7,24,23,20,19,25,15,33,11,38,6,3,4,31,12,39,5,22,14,32,13/E:(5,6)(13,14)/rA:39cCCCCNCCCCCCCONCCCCCCCNCCCCCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s3;s22;s23;s24;s25;d26;s27;d28;d25s29;s22;d31;s31;s33;d34;s35;d36;d33s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.0803
Area:	692.93
Solvation:	-4.24293
Coulombic:	-48.0541

Bond Count [?]

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

Chemical Properties

Molecular Weight:	519.609
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.02
LogP (Chemaxon):	7.12

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