Chemical ID: 5980150

COCc1c(cnc2n1nc(c2)c3ccccc3)C(=O)Nc4ccc(cc4)F
Chemical ID:
5980150
Name [?]:
N-(4-fluorophenyl)-5-(methoxymethyl)-8-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide
SMILES [?]:
COCc1c(cnc2n1nc(c2)c3ccccc3)C(=O)Nc4ccc(cc4)F
InChi [?]:
InChI=1/C21H17FN4O2/c1-28-13-19-17(21(27)24-16-9-7-15(22)8-10-16)12-23-20-11-18(25-26(19)20)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,14,18,24,26,23,27,12,6,3,13,25,22,5,11,4,8,19,28,7,21,10,9,20,2/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCCNCNNCCCCCCCCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;s7;s4s8;s9;d10;d8s11;s11;s13;d14;s15;d16;d13s17;s5;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17FN4O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.18627
Area:578.337
Solvation:-5.27216
Coulombic:-43.3629
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:376.384
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.94
LogP (Chemaxon):3.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue