1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one

C32H37FN2O2 — CID 18621089

About 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one

1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one (PubChem CID 18621089) has the molecular formula C32H37FN2O2 and a molecular weight of 500.66 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one
• PubChem CID: 18621089
• Molecular Formula: C32H37FN2O2
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.28
• IUPAC Name: 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one
• SMILES: O=C(CCC1CCN(Cc2ccc(O)cc2)CC1)c1ccc2c(c1)CCN(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C32H37FN2O2/c33-30-8-1-25(2-9-30)22-35-19-15-27-6-7-29(21-28(27)16-20-35)32(37)12-5-24-13-17-34(18-14-24)23-26-3-10-31(36)11-4-26/h1-4,6-11,21,24,36H,5,12-20,22-23H2
• InChIKey: IIUOPFMRKUPHFL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one?

The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one (CID 18621089) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one is O=C(CCC1CCN(Cc2ccc(O)cc2)CC1)c1ccc2c(c1)CCN(Cc1ccc(F)cc1)CC2.

What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one?

The InChIKey is IIUOPFMRKUPHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O2/c33-30-8-1-25(2-9-30)22-35-19-15-27-6-7-29(21-28(27)16-20-35)32(37)12-5-24-13-17-34(18-14-24)23-26-3-10-31(36)11-4-26/h1-4,6-11,21,24,36H,5,12-20,22-23H2.

What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one?

1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one has a molecular weight of 500.66 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 18621089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).