7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride

C24H32Cl2N2O2 — CID 142663341

About 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride

7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride (PubChem CID 142663341) has the molecular formula C24H32Cl2N2O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride
• PubChem CID: 142663341
• Molecular Formula: C24H32Cl2N2O2
• Molecular Weight: 451.44 g/mol
• Exact Mass: 450.18
• IUPAC Name: 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride
• SMILES: Cl.Cl.O=C1CCCc2cc(C(O)CN3CCC[C@@H](Cc4ccccc4)C3)ccc2N1
• InChI: InChI=1S/C24H30N2O2.2ClH/c27-23(21-11-12-22-20(15-21)9-4-10-24(28)25-22)17-26-13-5-8-19(16-26)14-18-6-2-1-3-7-18;;/h1-3,6-7,11-12,15,19,23,27H,4-5,8-10,13-14,16-17H2,(H,25,28);2*1H/t19-,23?;;/m0../s1
• InChIKey: YDFLWLBGZBNZFC-BKQRLNELSA-N
• XLogP: 4.79
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride?

The IUPAC name of 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride (CID 142663341) is 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride.

What is the SMILES notation for 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride?

The canonical SMILES for 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride is Cl.Cl.O=C1CCCc2cc(C(O)CN3CCC[C@@H](Cc4ccccc4)C3)ccc2N1.

What is the InChIKey of 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride?

The InChIKey is YDFLWLBGZBNZFC-BKQRLNELSA-N. The full InChI is InChI=1S/C24H30N2O2.2ClH/c27-23(21-11-12-22-20(15-21)9-4-10-24(28)25-22)17-26-13-5-8-19(16-26)14-18-6-2-1-3-7-18;;/h1-3,6-7,11-12,15,19,23,27H,4-5,8-10,13-14,16-17H2,(H,25,28);2*1H/t19-,23?;;/m0../s1.

What are the key properties of 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride?

7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride has a molecular weight of 451.44 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3S)-3-benzylpiperidin-1-yl]-1-hydroxyethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one;dihydrochloride is sourced from PubChem (CID 142663341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).