4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one

C21H28N2O4 — CID 92584675

About 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one

4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one (PubChem CID 92584675) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one.

Molecular Properties

• Compound Name: 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
• PubChem CID: 92584675
• Molecular Formula: C21H28N2O4
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.20
• IUPAC Name: 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
• SMILES: C[C@H]1CN(C(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)CC[C@@H]1O
• InChI: InChI=1S/C21H28N2O4/c1-14-12-23(11-8-17(14)24)20(26)15-6-9-21(10-7-15)13-22-19(25)16-4-2-3-5-18(16)27-21/h2-5,14-15,17,24H,6-13H2,1H3,(H,22,25)/t14-,15?,17-,21?/m0/s1
• InChIKey: MQGHKLWIBFAJMY-QUTZXPLZSA-N
• XLogP: 1.97
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?

The IUPAC name of 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one (CID 92584675) is 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one.

What is the SMILES notation for 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?

The canonical SMILES for 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one is C[C@H]1CN(C(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)CC[C@@H]1O.

What is the InChIKey of 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?

The InChIKey is MQGHKLWIBFAJMY-QUTZXPLZSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-12-23(11-8-17(14)24)20(26)15-6-9-21(10-7-15)13-22-19(25)16-4-2-3-5-18(16)27-21/h2-5,14-15,17,24H,6-13H2,1H3,(H,22,25)/t14-,15?,17-,21?/m0/s1.

What are the key properties of 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?

4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one has a molecular weight of 372.47 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one is sourced from PubChem (CID 92584675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).