Chemical ID: 5877006

CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(C)N(CC(C)C)C(=O)c4ccc(cc4)F
Chemical ID:
5877006
Name [?]:
N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-4-fluoro-N-isobutyl-benzamide
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(C)N(CC(C)C)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C29H30FN3O2/c1-5-21-10-16-24(17-11-21)33-27(31-26-9-7-6-8-25(26)29(33)35)20(4)32(18-19(2)3)28(34)22-12-14-23(30)15-13-22/h6-17,19-20H,5,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,21,2,14,15,13,16,4,8,30,34,31,33,5,7,23,24,20,3,29,32,6,12,17,19,27,10,35,18,22,9,28,11/E:(2,3)(10,11)(12,13)(14,15)(16,17)/rA:35cCCCCCCCCNCOCCCCCCNCCCNCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s24;s22;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30FN3O2
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:13.3186
Area:678.183
Solvation:-3.63602
Coulombic:-47.1923
Bond Count [?]
All:38
Single:26
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:471.566
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.34
LogP (Chemaxon):6.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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