Chemical ID: 5877892

CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(CCC(C)C)C(=O)c4ccc(cc4)F
Chemical ID:
5877892
Name [?]:
N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-4-fluoro-N-isopentyl-benzamide
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(CCC(C)C)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C31H34FN3O2/c1-5-22-11-17-25(18-12-22)35-29(33-27-10-8-7-9-26(27)31(35)37)28(6-2)34(20-19-21(3)4)30(36)23-13-15-24(32)16-14-23/h7-18,21,28H,5-6,19-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,27,28,2,21,14,15,13,16,4,8,32,36,33,35,5,7,25,24,26,3,31,34,6,12,17,20,19,29,10,37,18,23,9,30,11/E:(3,4)(11,12)(13,14)(15,16)(17,18)/rA:37cCCCCCCCCNCOCCCCCCNCCCCNCCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s21;s20;s23;s24;s25;s26;s26;s23;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H34FN3O2
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:13.8493
Area:696.173
Solvation:-3.55498
Coulombic:-47.8824
Bond Count [?]
All:40
Single:28
Double:12
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:499.619
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:7.48
LogP (Chemaxon):7.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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