(6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol

C23H22ClFN6O3 — CID 46864355

IUPAC(6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol
SMILESCOc1cc(Nc2nc3n(n2)C[C@H](O)[C@H](O)C[C@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H22ClFN6O3/c1-34-20-8-15(6-7-17(20)30-11-21(24)26-12-30)27-23-28-22-16(13-2-4-14(25)5-3-13)9-18(32)19(33)10-31(22)29-23/h2-8,11-12,16,18-19,32-33H,9-10H2,1H3,(H,27,29)/t16-,18+,19-/m0/s1
InChIKeyIHZAWWALTOHYKR-UHOSZYNNSA-N
MW484.92 g/mol
LogP3.27
Rot. Bonds5

About (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol

(6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol (PubChem CID 46864355) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol.

Molecular Properties

Compound Name(6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol
PubChem CID46864355
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name(6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol
SMILESCOc1cc(Nc2nc3n(n2)C[C@H](O)[C@H](O)C[C@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H22ClFN6O3/c1-34-20-8-15(6-7-17(20)30-11-21(24)26-12-30)27-23-28-22-16(13-2-4-14(25)5-3-13)9-18(32)19(33)10-31(22)29-23/h2-8,11-12,16,18-19,32-33H,9-10H2,1H3,(H,27,29)/t16-,18+,19-/m0/s1
InChIKeyIHZAWWALTOHYKR-UHOSZYNNSA-N
XLogP3.27
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol?
The IUPAC name of (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol (CID 46864355) is (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol.
What is the SMILES notation for (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol?
The canonical SMILES for (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol is COc1cc(Nc2nc3n(n2)C[C@H](O)[C@H](O)C[C@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol?
The InChIKey is IHZAWWALTOHYKR-UHOSZYNNSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-34-20-8-15(6-7-17(20)30-11-21(24)26-12-30)27-23-28-22-16(13-2-4-14(25)5-3-13)9-18(32)19(33)10-31(22)29-23/h2-8,11-12,16,18-19,32-33H,9-10H2,1H3,(H,27,29)/t16-,18+,19-/m0/s1.
What are the key properties of (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol?
(6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol has a molecular weight of 484.92 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,9S)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol is sourced from PubChem (CID 46864355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).