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Chemical ID: 5876076
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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