1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride

C31H36Cl2F2N2O2 — CID 139815086

About 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride

1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride (PubChem CID 139815086) has the molecular formula C31H36Cl2F2N2O2 and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride
• PubChem CID: 139815086
• Molecular Formula: C31H36Cl2F2N2O2
• Molecular Weight: 577.54 g/mol
• Exact Mass: 576.21
• IUPAC Name: 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride
• SMILES: Cl.Cl.O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCO2
• InChI: InChI=1S/C31H34F2N2O2.2ClH/c32-28-8-4-24(5-9-28)20-35-16-17-37-31-11-7-26(19-27(31)22-35)30(36)10-6-23-12-14-34(15-13-23)21-25-2-1-3-29(33)18-25;;/h1-5,7-9,11,18-19,23H,6,10,12-17,20-22H2;2*1H
• InChIKey: BCVFJUUHZHLRDS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride?

The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride (CID 139815086) is 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride?

The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCO2.

What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride?

The InChIKey is BCVFJUUHZHLRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O2.2ClH/c32-28-8-4-24(5-9-28)20-35-16-17-37-31-11-7-26(19-27(31)22-35)30(36)10-6-23-12-14-34(15-13-23)21-25-2-1-3-29(33)18-25;;/h1-5,7-9,11,18-19,23H,6,10,12-17,20-22H2;2*1H.

What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride?

1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride has a molecular weight of 577.54 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 139815086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).