(7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride

C86H82ClN20O13+ — CID 158685235

About (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride

(7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 158685235) has the molecular formula C86H82ClN20O13+ and a molecular weight of 1639.18 g/mol. Its IUPAC name is (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride
• PubChem CID: 158685235
• Molecular Formula: C86H82ClN20O13+
• Molecular Weight: 1639.18 g/mol
• Exact Mass: 1637.61
• IUPAC Name: (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride
• SMILES: CCOC(=O)c1n[nH]c(C2CCc3ccccc32)n1.Cl.N[C@H]1COc2cccnc2CC1=O.O=C(N[C@H]1COc2cccnc2CC1=O)c1n[nH]c(C2CCc3ccccc32)n1.O=C(N[C@H]1COc2cccnc2CC1=O)c1n[nH]c([C@@H]2CCC3=C2C=C[C+]=C3)n1.O=C(N[C@H]1COc2cccnc2CC1=O)c1n[nH]c([C@H]2CCc3ccccc32)n1
• InChI: InChI=1S/2C21H19N5O3.C21H17N5O3.C14H15N3O2.C9H10N2O2.ClH/c3*27-17-10-15-18(6-3-9-22-15)29-11-16(17)23-21(28)20-24-19(25-26-20)14-8-7-12-4-1-2-5-13(12)14;1-2-19-14(18)13-15-12(16-17-13)11-8-7-9-5-3-4-6-10(9)11;10-6-5-13-9-2-1-3-11-7(9)4-8(6)12;/h2*1-6,9,14,16H,7-8,10-11H2,(H,23,28)(H,24,25,26);2-6,9,14,16H,7-8,10-11H2,(H-,23,24,25,26,28);3-6,11H,2,7-8H2,1H3,(H,15,16,17);1-3,6H,4-5,10H2;1H/p+1/t14?,16-;14-,16-;14-,16+;;6-;/m001.0./s1
• InChIKey: KKPMNFDPQOORLX-FRQYTRPNSA-O
• XLogP: 7.16
• TPSA: 462.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.18
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

The IUPAC name of (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride (CID 158685235) is (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride.

What is the SMILES notation for (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

The canonical SMILES for (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride is CCOC(=O)c1n[nH]c(C2CCc3ccccc32)n1.Cl.N[C@H]1COc2cccnc2CC1=O.O=C(N[C@H]1COc2cccnc2CC1=O)c1n[nH]c(C2CCc3ccccc32)n1.O=C(N[C@H]1COc2cccnc2CC1=O)c1n[nH]c([C@@H]2CCC3=C2C=C[C+]=C3)n1.O=C(N[C@H]1COc2cccnc2CC1=O)c1n[nH]c([C@H]2CCc3ccccc32)n1.

What is the InChIKey of (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

The InChIKey is KKPMNFDPQOORLX-FRQYTRPNSA-O. The full InChI is InChI=1S/2C21H19N5O3.C21H17N5O3.C14H15N3O2.C9H10N2O2.ClH/c3*27-17-10-15-18(6-3-9-22-15)29-11-16(17)23-21(28)20-24-19(25-26-20)14-8-7-12-4-1-2-5-13(12)14;1-2-19-14(18)13-15-12(16-17-13)11-8-7-9-5-3-4-6-10(9)11;10-6-5-13-9-2-1-3-11-7(9)4-8(6)12;/h2*1-6,9,14,16H,7-8,10-11H2,(H,23,28)(H,24,25,26);2-6,9,14,16H,7-8,10-11H2,(H-,23,24,25,26,28);3-6,11H,2,7-8H2,1H3,(H,15,16,17);1-3,6H,4-5,10H2;1H/p+1/t14?,16-;14-,16-;14-,16+;;6-;/m001.0./s1.

What are the key properties of (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

(7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 1639.18 g/mol, XLogP of 7.16, 12 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-5-[(1R)-1,2,3,5-tetrahydroinden-5-ylium-1-yl]-1H-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 158685235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).