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Chemical ID: 5877006
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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