5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C31H32N4O4 — CID 23786959

About 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23786959) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

• Compound Name: 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 23786959
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
• SMILES: CO[C@H](c1ccc(N2C(=O)c3ccccc3Oc3ccccc32)cc1)[C@H](C)/C=C/CCn1cc(CCO)nn1
• InChI: InChI=1S/C31H32N4O4/c1-22(9-7-8-19-34-21-24(18-20-36)32-33-34)30(38-2)23-14-16-25(17-15-23)35-27-11-4-6-13-29(27)39-28-12-5-3-10-26(28)31(35)37/h3-7,9-17,21-22,30,36H,8,18-20H2,1-2H3/b9-7+/t22-,30+/m1/s1
• InChIKey: ICUQYJGFXGLVSO-RBCPGNIDSA-N
• XLogP: 5.87
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The IUPAC name of 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23786959) is 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

What is the SMILES notation for 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The canonical SMILES for 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is CO[C@H](c1ccc(N2C(=O)c3ccccc3Oc3ccccc32)cc1)[C@H](C)/C=C/CCn1cc(CCO)nn1.

What is the InChIKey of 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The InChIKey is ICUQYJGFXGLVSO-RBCPGNIDSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-22(9-7-8-19-34-21-24(18-20-36)32-33-34)30(38-2)23-14-16-25(17-15-23)35-27-11-4-6-13-29(27)39-28-12-5-3-10-26(28)31(35)37/h3-7,9-17,21-22,30,36H,8,18-20H2,1-2H3/b9-7+/t22-,30+/m1/s1.

What are the key properties of 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 524.62 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E,1S,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23786959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).