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

C23H22ClFN6O2 — CID 46864324

IUPAC(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol
SMILESCOc1cc(Nc2nc3n(n2)CC[C@@H](O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H22ClFN6O2/c1-33-20-10-16(6-7-19(20)30-12-21(24)26-13-30)27-23-28-22-18(14-2-4-15(25)5-3-14)11-17(32)8-9-31(22)29-23/h2-7,10,12-13,17-18,32H,8-9,11H2,1H3,(H,27,29)/t17-,18-/m1/s1
InChIKeyGOECTKQREACWNG-QZTJIDSGSA-N
MW468.92 g/mol
LogP4.30
Rot. Bonds5

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

(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol (PubChem CID 46864324) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol.

Molecular Properties

Compound Name(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol
PubChem CID46864324
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol
SMILESCOc1cc(Nc2nc3n(n2)CC[C@@H](O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H22ClFN6O2/c1-33-20-10-16(6-7-19(20)30-12-21(24)26-13-30)27-23-28-22-18(14-2-4-15(25)5-3-14)11-17(32)8-9-31(22)29-23/h2-7,10,12-13,17-18,32H,8-9,11H2,1H3,(H,27,29)/t17-,18-/m1/s1
InChIKeyGOECTKQREACWNG-QZTJIDSGSA-N
XLogP4.30
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol?
The IUPAC name of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol (CID 46864324) is (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol.
What is the SMILES notation for (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol?
The canonical SMILES for (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol is COc1cc(Nc2nc3n(n2)CC[C@@H](O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol?
The InChIKey is GOECTKQREACWNG-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-33-20-10-16(6-7-19(20)30-12-21(24)26-13-30)27-23-28-22-18(14-2-4-15(25)5-3-14)11-17(32)8-9-31(22)29-23/h2-7,10,12-13,17-18,32H,8-9,11H2,1H3,(H,27,29)/t17-,18-/m1/s1.
What are the key properties of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol?
(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol has a molecular weight of 468.92 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-ol is sourced from PubChem (CID 46864324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).