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

C38H41FN2O — CID 18620639

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

1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one (PubChem CID 18620639) has the molecular formula C38H41FN2O and a molecular weight of 560.76 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)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-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
• PubChem CID: 18620639
• Molecular Formula: C38H41FN2O
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.32
• IUPAC Name: 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
• SMILES: O=C(CCC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1)c1ccc2c(c1)CCN(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C38H41FN2O/c39-37-15-8-31(9-16-37)28-41-24-20-34-13-14-36(26-35(34)21-25-41)38(42)17-10-29-18-22-40(23-19-29)27-30-6-11-33(12-7-30)32-4-2-1-3-5-32/h1-9,11-16,26,29H,10,17-25,27-28H2
• InChIKey: HACADZBBSKRVPO-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-phenylphenyl)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-phenylphenyl)methyl]piperidin-4-yl]propan-1-one (CID 18620639) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methyl]piperidin-4-yl]propan-1-one is O=C(CCC1CCN(Cc2ccc(-c3ccccc3)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-phenylphenyl)methyl]piperidin-4-yl]propan-1-one?

The InChIKey is HACADZBBSKRVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN2O/c39-37-15-8-31(9-16-37)28-41-24-20-34-13-14-36(26-35(34)21-25-41)38(42)17-10-29-18-22-40(23-19-29)27-30-6-11-33(12-7-30)32-4-2-1-3-5-32/h1-9,11-16,26,29H,10,17-25,27-28H2.

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

1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one has a molecular weight of 560.76 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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-phenylphenyl)methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 18620639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).