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Chemical ID: 5876831
Chemical ID:
5876831
Name [?]:
N-benzyl-3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
CC(c1nc2ccccc2c(=O)n1c3ccccc3OC)N(Cc4ccccc4)C(=O)c5cccc(c5)F
InChi [?]:
InChI=1/C31H26FN3O3/c1-21(34(20-22-11-4-3-5-12-22)30(36)23-13-10-14-24(32)19-23)29-33-26-16-7-6-15-25(26)31(37)35(29)27-17-8-9-18-28(27)38-2/h3-19,21H,20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,27,26,28,8,7,16,17,34,25,29,33,35,9,6,15,18,37,23,2,24,32,36,10,5,14,19,3,30,11,38,4,22,13,31,12,20/E:(4,5)(11,12)/rA:38cCCCNCCCCCCCONCCCCCCOCNCCCCCCCCOCCCCCCF/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s2;s22;s23;s24;d25;s26;d27;d24s28;s22;d30;s30;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26FN3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5749 |
Area: | 662.75 |
Solvation: | -4.99383 |
Coulombic: | -54.9769 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 507.555 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.98 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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