[7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

C29H35NO4 — CID 42454677

About [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

[7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 42454677) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

• Compound Name: [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
• PubChem CID: 42454677
• Molecular Formula: C29H35NO4
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.26
• IUPAC Name: [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
• SMILES: CO[C@@H](c1ccc2c(c1)CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CCO2)C1CCCCC1
• InChI: InChI=1S/C29H35NO4/c1-29(2,32)15-14-21-8-7-11-24(18-21)28(31)30-16-17-34-26-13-12-23(19-25(26)20-30)27(33-3)22-9-5-4-6-10-22/h7-8,11-13,18-19,22,27,32H,4-6,9-10,16-17,20H2,1-3H3/t27-/m1/s1
• InChIKey: YBHWAAHRVQGHMX-HHHXNRCGSA-N
• XLogP: 5.11
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

The IUPAC name of [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 42454677) is [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

What is the SMILES notation for [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

The canonical SMILES for [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CO[C@@H](c1ccc2c(c1)CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CCO2)C1CCCCC1.

What is the InChIKey of [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

The InChIKey is YBHWAAHRVQGHMX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35NO4/c1-29(2,32)15-14-21-8-7-11-24(18-21)28(31)30-16-17-34-26-13-12-23(19-25(26)20-30)27(33-3)22-9-5-4-6-10-22/h7-8,11-13,18-19,22,27,32H,4-6,9-10,16-17,20H2,1-3H3/t27-/m1/s1.

What are the key properties of [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

[7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 461.60 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 42454677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).