1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane

C35H46ClNO7 — CID 143455507

About 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane

1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane (PubChem CID 143455507) has the molecular formula C35H46ClNO7 and a molecular weight of 628.21 g/mol. Its IUPAC name is 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane.

Molecular Properties

• Compound Name: 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane
• PubChem CID: 143455507
• Molecular Formula: C35H46ClNO7
• Molecular Weight: 628.21 g/mol
• Exact Mass: 627.30
• IUPAC Name: 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane
• SMILES: CCC.CCOc1cccc(C2OCC(=O)N(Cc3ccc(C(C)CC)cc3OC)c3ccc(Cl)cc32)c1OCC.O=CO
• InChI: InChI=1S/C31H36ClNO5.C3H8.CH2O2/c1-6-20(4)21-12-13-22(28(16-21)35-5)18-33-26-15-14-23(32)17-25(26)30(38-19-29(33)34)24-10-9-11-27(36-7-2)31(24)37-8-3;1-3-2;2-1-3/h9-17,20,30H,6-8,18-19H2,1-5H3;3H2,1-2H3;1H,(H,2,3)
• InChIKey: NBQKNHUVUQWOOI-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.21
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane?

The IUPAC name of 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane (CID 143455507) is 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane.

What is the SMILES notation for 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane?

The canonical SMILES for 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane is CCC.CCOc1cccc(C2OCC(=O)N(Cc3ccc(C(C)CC)cc3OC)c3ccc(Cl)cc32)c1OCC.O=CO.

What is the InChIKey of 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane?

The InChIKey is NBQKNHUVUQWOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO5.C3H8.CH2O2/c1-6-20(4)21-12-13-22(28(16-21)35-5)18-33-26-15-14-23(32)17-25(26)30(38-19-29(33)34)24-10-9-11-27(36-7-2)31(24)37-8-3;1-3-2;2-1-3/h9-17,20,30H,6-8,18-19H2,1-5H3;3H2,1-2H3;1H,(H,2,3).

What are the key properties of 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane?

1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane has a molecular weight of 628.21 g/mol, XLogP of 8.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane is sourced from PubChem (CID 143455507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).