Chemical ID: 5876076

Cc1ccc(c(c1)C)n2c(=O)c3ccccc3nc2C(C)N(CCC(C)C)C(=O)c4ccc(cc4)F
Chemical ID:
5876076
Name [?]:
N-[1-[3-(2,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-4-fluoro-N-isopentyl-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(=O)c3ccccc3nc2C(C)N(CCC(C)C)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C30H32FN3O2/c1-19(2)16-17-33(29(35)23-11-13-24(31)14-12-23)22(5)28-32-26-9-7-6-8-25(26)30(36)34(28)27-15-10-20(3)18-21(27)4/h6-15,18-19,22H,16-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:26,27,1,8,21,14,15,13,16,3,31,35,32,34,4,24,23,7,25,2,6,20,30,33,12,17,5,19,28,10,36,18,22,9,29,11/E:(1,2)(11,12)(13,14)/rA:36cCCCCCCCCNCOCCCCCCNCCCNCCCCCCOCCCCCCF/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;s25;s22;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H32FN3O2
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.9781
Area:665.63
Solvation:-3.66264
Coulombic:-46.9199
Bond Count [?]
All:39
Single:27
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:485.592
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.88
LogP (Chemaxon):6.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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