Chemical ID: 6044759

CN1C2=C(C(NC1=O)c3ccc(cc3)OC)C(=O)N(C2)Cc4ccc(cc4)F
Chemical ID:
6044759
Name [?]:
8-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3ccc(cc3)OC)C(=O)N(C2)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C21H20FN3O3/c1-24-17-12-25(11-13-3-7-15(22)8-4-13)20(26)18(17)19(23-21(24)27)14-5-9-16(28-2)10-6-14/h3-10,19H,11-12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,16,23,27,10,14,24,26,11,13,21,20,22,9,25,12,3,4,5,17,7,28,6,2,19,18,8,15/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCNCCCNCOCCCCCCOCCONCCCCCCCCF/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s12;s15;s4;d17;s17;s3s19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20FN3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.03381
Area:569.446
Solvation:-5.20234
Coulombic:-58.6339
Bond Count [?]
All:31
Single:22
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:381.4
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.91
LogP (Chemaxon):1.21

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Descriptor Annotations

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