(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C23H22FN7O — CID 58110035

IUPAC(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CC=CC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H22FN7O/c1-15-25-14-31(28-15)20-11-10-18(13-21(20)32-2)26-23-27-22-19(5-3-4-12-30(22)29-23)16-6-8-17(24)9-7-16/h3-4,6-11,13-14,19H,5,12H2,1-2H3,(H,26,29)/t19-/m1/s1
InChIKeyZQKKUACPEQGYGK-LJQANCHMSA-N
MW431.48 g/mol
LogP4.15
Rot. Bonds5

About (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110035) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110035
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CC=CC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIInChI=1S/C23H22FN7O/c1-15-25-14-31(28-15)20-11-10-18(13-21(20)32-2)26-23-27-22-19(5-3-4-12-30(22)29-23)16-6-8-17(24)9-7-16/h3-4,6-11,13-14,19H,5,12H2,1-2H3,(H,26,29)/t19-/m1/s1
InChIKeyZQKKUACPEQGYGK-LJQANCHMSA-N
XLogP4.15
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-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 (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110035) is (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CC=CC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)n1.
What is the InChIKey of (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is ZQKKUACPEQGYGK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-15-25-14-31(28-15)20-11-10-18(13-21(20)32-2)26-23-27-22-19(5-3-4-12-30(22)29-23)16-6-8-17(24)9-7-16/h3-4,6-11,13-14,19H,5,12H2,1-2H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 431.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).