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

C24H24ClFN6O2 — CID 58110084

IUPAC(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
SMILESCOc1cc(Nc2nc3n(n2)CC[C@@](C)(O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C24H24ClFN6O2/c1-24(33)9-10-32-22(18(12-24)15-3-5-16(26)6-4-15)29-23(30-32)28-17-7-8-19(20(11-17)34-2)31-13-21(25)27-14-31/h3-8,11,13-14,18,33H,9-10,12H2,1-2H3,(H,28,30)/t18-,24-/m1/s1
InChIKeyBYGFOIWHVOAUMK-HOYKHHGWSA-N
MW482.95 g/mol
LogP4.69
Rot. Bonds5

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

(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol (PubChem CID 58110084) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[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)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
PubChem CID58110084
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol
SMILESCOc1cc(Nc2nc3n(n2)CC[C@@](C)(O)C[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C24H24ClFN6O2/c1-24(33)9-10-32-22(18(12-24)15-3-5-16(26)6-4-15)29-23(30-32)28-17-7-8-19(20(11-17)34-2)31-13-21(25)27-14-31/h3-8,11,13-14,18,33H,9-10,12H2,1-2H3,(H,28,30)/t18-,24-/m1/s1
InChIKeyBYGFOIWHVOAUMK-HOYKHHGWSA-N
XLogP4.69
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[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)-7-methyl-5,6,8,9-tetrahydro-[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)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol (CID 58110084) is (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[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)-7-methyl-5,6,8,9-tetrahydro-[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)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol is COc1cc(Nc2nc3n(n2)CC[C@@](C)(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)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol?
The InChIKey is BYGFOIWHVOAUMK-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-24(33)9-10-32-22(18(12-24)15-3-5-16(26)6-4-15)29-23(30-32)28-17-7-8-19(20(11-17)34-2)31-13-21(25)27-14-31/h3-8,11,13-14,18,33H,9-10,12H2,1-2H3,(H,28,30)/t18-,24-/m1/s1.
What are the key properties of (7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol?
(7S,9R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol has a molecular weight of 482.95 g/mol, XLogP of 4.69, 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)-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepin-7-ol is sourced from PubChem (CID 58110084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).