(3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one

C26H25Cl2N3O2 — CID 158151638

About (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one

(3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158151638) has the molecular formula C26H25Cl2N3O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158151638
• Molecular Formula: C26H25Cl2N3O2
• Molecular Weight: 482.41 g/mol
• Exact Mass: 481.13
• IUPAC Name: (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one
• SMILES: COCCCNc1ccc(C2=N[C@@H](Cc3ccccc3Cl)C(=O)Cc3ccc(Cl)cc32)cn1
• InChI: InChI=1S/C26H25Cl2N3O2/c1-33-12-4-11-29-25-10-8-19(16-30-25)26-21-15-20(27)9-7-17(21)14-24(32)23(31-26)13-18-5-2-3-6-22(18)28/h2-3,5-10,15-16,23H,4,11-14H2,1H3,(H,29,30)/t23-/m0/s1
• InChIKey: MHAPHZJTEXGFPV-QHCPKHFHSA-N
• XLogP: 5.41
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one (CID 158151638) is (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one is COCCCNc1ccc(C2=N[C@@H](Cc3ccccc3Cl)C(=O)Cc3ccc(Cl)cc32)cn1.

What is the InChIKey of (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is MHAPHZJTEXGFPV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2/c1-33-12-4-11-29-25-10-8-19(16-30-25)26-21-15-20(27)9-7-17(21)14-24(32)23(31-26)13-18-5-2-3-6-22(18)28/h2-3,5-10,15-16,23H,4,11-14H2,1H3,(H,29,30)/t23-/m0/s1.

What are the key properties of (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?

(3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 482.41 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158151638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).