(3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride

C45H47ClN10O8 — CID 161098426

About (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride

(3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 161098426) has the molecular formula C45H47ClN10O8 and a molecular weight of 891.39 g/mol. Its IUPAC name is (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride
• PubChem CID: 161098426
• Molecular Formula: C45H47ClN10O8
• Molecular Weight: 891.39 g/mol
• Exact Mass: 890.33
• IUPAC Name: (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride
• SMILES: CCOC(=O)c1cc(C2(c3ccccc3)CC2)on1.CN1C(=O)[C@@H](N)COc2cnccc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(C3(c4ccccc4)CC3)n2)COc2cnccc21.Cl
• InChI: InChI=1S/C21H20N6O3.C15H15NO3.C9H11N3O2.ClH/c1-27-15-7-10-22-11-16(15)30-12-14(19(27)29)23-18(28)17-24-20(26-25-17)21(8-9-21)13-5-3-2-4-6-13;1-2-18-14(17)12-10-13(19-16-12)15(8-9-15)11-6-4-3-5-7-11;1-12-7-2-3-11-4-8(7)14-5-6(10)9(12)13;/h2-7,10-11,14H,8-9,12H2,1H3,(H,23,28)(H,24,25,26);3-7,10H,2,8-9H2,1H3;2-4,6H,5,10H2,1H3;1H/t14-;;6-;/m0.0./s1
• InChIKey: ACVDPTQYWFGOPO-HKJMXGJCSA-N
• XLogP: 4.55
• TPSA: 233.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.39
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

The IUPAC name of (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride (CID 161098426) is (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride.

What is the SMILES notation for (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

The canonical SMILES for (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride is CCOC(=O)c1cc(C2(c3ccccc3)CC2)on1.CN1C(=O)[C@@H](N)COc2cnccc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(C3(c4ccccc4)CC3)n2)COc2cnccc21.Cl.

What is the InChIKey of (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

The InChIKey is ACVDPTQYWFGOPO-HKJMXGJCSA-N. The full InChI is InChI=1S/C21H20N6O3.C15H15NO3.C9H11N3O2.ClH/c1-27-15-7-10-22-11-16(15)30-12-14(19(27)29)23-18(28)17-24-20(26-25-17)21(8-9-21)13-5-3-2-4-6-13;1-2-18-14(17)12-10-13(19-16-12)15(8-9-15)11-6-4-3-5-7-11;1-12-7-2-3-11-4-8(7)14-5-6(10)9(12)13;/h2-7,10-11,14H,8-9,12H2,1H3,(H,23,28)(H,24,25,26);3-7,10H,2,8-9H2,1H3;2-4,6H,5,10H2,1H3;1H/t14-;;6-;/m0.0./s1.

What are the key properties of (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride?

(3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 891.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 161098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).