Chemical ID: 5877920

CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(Cc4ccco4)C(=O)c5cccc(c5)F
Chemical ID:
5877920
Name [?]:
N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-3-fluoro-N-(2-furylmethyl)benzamide
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(Cc4ccco4)C(=O)c5cccc(c5)F
InChi [?]:
InChI=1/C31H28FN3O3/c1-3-21-14-16-24(17-15-21)35-29(33-27-13-6-5-12-26(27)31(35)37)28(4-2)34(20-25-11-8-18-38-25)30(36)22-9-7-10-23(32)19-22/h5-19,28H,3-4,20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,14,15,34,27,33,35,26,13,16,4,8,5,7,28,37,24,3,32,36,6,25,12,17,20,19,30,10,38,18,23,9,31,11,29/E:(14,15)(16,17)/rA:38cCCCCCCCCNCOCCCCCCNCCCCNCCCCCOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s21;s20;s23;s24;d25;s26;d27;s25s28;s23;d30;s30;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H28FN3O3
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:12.2802
Area:686.191
Solvation:-4.87459
Coulombic:-53.1667
Bond Count [?]
All:42
Single:28
Double:14
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:509.571
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.02
LogP (Chemaxon):6.21

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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