(3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one

C30H32Cl2N2O3 — CID 129153685

About (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one

(3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one (PubChem CID 129153685) has the molecular formula C30H32Cl2N2O3 and a molecular weight of 539.50 g/mol. Its IUPAC name is (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one.

Molecular Properties

• Compound Name: (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one
• PubChem CID: 129153685
• Molecular Formula: C30H32Cl2N2O3
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.18
• IUPAC Name: (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one
• SMILES: C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cn2)N(Cc2ccc(OC)cc2OC)C(=O)[C@H]1C
• InChI: InChI=1S/C30H32Cl2N2O3/c1-5-7-20-15-26(21-8-6-9-23(31)14-21)29(27-13-11-24(32)17-33-27)34(30(35)19(20)2)18-22-10-12-25(36-3)16-28(22)37-4/h5-6,8-14,16-17,19-20,26,29H,1,7,15,18H2,2-4H3/t19-,20-,26+,29-/m0/s1
• InChIKey: HJILXOWFICFQPM-BLEDFJAQSA-N
• XLogP: 7.49
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one?

The IUPAC name of (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one (CID 129153685) is (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one.

What is the SMILES notation for (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one?

The canonical SMILES for (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one is C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cn2)N(Cc2ccc(OC)cc2OC)C(=O)[C@H]1C.

What is the InChIKey of (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one?

The InChIKey is HJILXOWFICFQPM-BLEDFJAQSA-N. The full InChI is InChI=1S/C30H32Cl2N2O3/c1-5-7-20-15-26(21-8-6-9-23(31)14-21)29(27-13-11-24(32)17-33-27)34(30(35)19(20)2)18-22-10-12-25(36-3)16-28(22)37-4/h5-6,8-14,16-17,19-20,26,29H,1,7,15,18H2,2-4H3/t19-,20-,26+,29-/m0/s1.

What are the key properties of (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one?

(3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one has a molecular weight of 539.50 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R,7S)-6-(3-chlorophenyl)-7-(5-chloro-2-pyridinyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-4-prop-2-enylazepan-2-one is sourced from PubChem (CID 129153685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).