(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C₃₃H₄₃ClN₁₂O₄ — CID 161026179

About (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 161026179) has the molecular formula C₃₃H₄₃ClN₁₂O₄ and a molecular weight of 707.24 g/mol. Its IUPAC name is (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
• PubChem CID: 161026179
• Molecular Formula: C₃₃H₄₃ClN₁₂O₄
• Molecular Weight: 707.24 g/mol
• Exact Mass: 706.32
• IUPAC Name: (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
• SMILES: CN1C(=O)[C@@H](N)COc2ccc(CN3CCn4ncnc4C3)cc21.CN[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O.Cl
• InChI: InChI=1S/C17H22N6O2.C16H20N6O2.ClH/c1-18-13-10-25-15-4-3-12(7-14(15)21(2)17(13)24)8-22-5-6-23-16(9-22)19-11-20-23;1-20-13-6-11(2-3-14(13)24-9-12(17)16(20)23)7-21-4-5-22-15(8-21)18-10-19-22;/h3-4,7,11,13,18H,5-6,8-10H2,1-2H3;2-3,6,10,12H,4-5,7-9,17H2,1H3;1H/t13-;12-;/m00./s1
• InChIKey: KSVMNWWHDIBNAM-GCEBAFJCSA-N
• XLogP: 0.64
• TPSA: 165.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.24
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?

The IUPAC name of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 161026179) is (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

What is the SMILES notation for (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?

The canonical SMILES for (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccc(CN3CCn4ncnc4C3)cc21.CN[C@H]1COc2ccc(CN3CCn4ncnc4C3)cc2N(C)C1=O.Cl.

What is the InChIKey of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?

The InChIKey is KSVMNWWHDIBNAM-GCEBAFJCSA-N. The full InChI is InChI=1S/C17H22N6O2.C16H20N6O2.ClH/c1-18-13-10-25-15-4-3-12(7-14(15)21(2)17(13)24)8-22-5-6-23-16(9-22)19-11-20-23;1-20-13-6-11(2-3-14(13)24-9-12(17)16(20)23)7-21-4-5-22-15(8-21)18-10-19-22;/h3-4,7,11,13,18H,5-6,8-10H2,1-2H3;2-3,6,10,12H,4-5,7-9,17H2,1H3;1H/t13-;12-;/m00./s1.

What are the key properties of (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?

(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 707.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 161026179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161026179 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.