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

C23H22ClFN6O — CID 46864319

IUPAC(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccccc2F)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H22ClFN6O/c1-32-20-12-15(9-10-19(20)30-13-21(24)26-14-30)27-23-28-22-17(7-4-5-11-31(22)29-23)16-6-2-3-8-18(16)25/h2-3,6,8-10,12-14,17H,4-5,7,11H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyUPLRVCGMDNCGNC-KRWDZBQOSA-N
MW452.92 g/mol
LogP5.32
Rot. Bonds5

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

(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 46864319) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID46864319
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccccc2F)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H22ClFN6O/c1-32-20-12-15(9-10-19(20)30-13-21(24)26-14-30)27-23-28-22-17(7-4-5-11-31(22)29-23)16-6-2-3-8-18(16)25/h2-3,6,8-10,12-14,17H,4-5,7,11H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyUPLRVCGMDNCGNC-KRWDZBQOSA-N
XLogP5.32
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 46864319) is (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccccc2F)ccc1-n1cnc(Cl)c1.
What is the InChIKey of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is UPLRVCGMDNCGNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-32-20-12-15(9-10-19(20)30-13-21(24)26-14-30)27-23-28-22-17(7-4-5-11-31(22)29-23)16-6-2-3-8-18(16)25/h2-3,6,8-10,12-14,17H,4-5,7,11H2,1H3,(H,27,29)/t17-/m0/s1.
What are the key properties of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 452.92 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 46864319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).