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Chemical ID: 5980150
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
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Experimental Annotations
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Descriptor Annotations
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