1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one

C29H34N2O — CID 22980118

About 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one

1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 22980118) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one
• PubChem CID: 22980118
• Molecular Formula: C29H34N2O
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27
• IUPAC Name: 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one
• SMILES: O=C(CCC1CCNCC1)c1ccc2c(c1)CCN(Cc1ccc3ccccc3c1)CC2
• InChI: InChI=1S/C29H34N2O/c32-29(10-6-22-11-15-30-16-12-22)28-9-8-25-13-17-31(18-14-27(25)20-28)21-23-5-7-24-3-1-2-4-26(24)19-23/h1-5,7-9,19-20,22,30H,6,10-18,21H2
• InChIKey: CDUNRJKOAGELLH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one?

The IUPAC name of 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one (CID 22980118) is 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one.

What is the SMILES notation for 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one?

The canonical SMILES for 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one is O=C(CCC1CCNCC1)c1ccc2c(c1)CCN(Cc1ccc3ccccc3c1)CC2.

What is the InChIKey of 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one?

The InChIKey is CDUNRJKOAGELLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c32-29(10-6-22-11-15-30-16-12-22)28-9-8-25-13-17-31(18-14-27(25)20-28)21-23-5-7-24-3-1-2-4-26(24)19-23/h1-5,7-9,19-20,22,30H,6,10-18,21H2.

What are the key properties of 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one?

1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 426.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 22980118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).