1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone

C48H38Cl2FN7O6 — CID 147576582

About 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone

1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone (PubChem CID 147576582) has the molecular formula C48H38Cl2FN7O6 and a molecular weight of 898.78 g/mol. Its IUPAC name is 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone
• PubChem CID: 147576582
• Molecular Formula: C48H38Cl2FN7O6
• Molecular Weight: 898.78 g/mol
• Exact Mass: 897.22
• IUPAC Name: 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone
• SMILES: COc1cccc2c(C(=O)N3CCCC3C(=O)Cc3ccc(-c4ncc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]c6c5)o4)cc3F)nc(Cl)cc12
• InChI: InChI=1S/C48H38Cl2FN7O6/c1-62-38-11-3-7-28-30(38)22-41(49)55-43(28)47(60)57-17-5-9-35(57)37(59)21-25-13-14-27(19-32(25)51)46-52-24-40(64-46)26-15-16-33-34(20-26)54-45(53-33)36-10-6-18-58(36)48(61)44-29-8-4-12-39(63-2)31(29)23-42(50)56-44/h3-4,7-8,11-16,19-20,22-24,35-36H,5-6,9-10,17-18,21H2,1-2H3,(H,53,54)/t35?,36-/m0/s1
• InChIKey: FVPDJPMMAIDVIA-UHBYFKDRSA-N
• XLogP: 9.84
• TPSA: 156.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.78
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone?

The IUPAC name of 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone (CID 147576582) is 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone.

What is the SMILES notation for 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone?

The canonical SMILES for 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone is COc1cccc2c(C(=O)N3CCCC3C(=O)Cc3ccc(-c4ncc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]c6c5)o4)cc3F)nc(Cl)cc12.

What is the InChIKey of 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone?

The InChIKey is FVPDJPMMAIDVIA-UHBYFKDRSA-N. The full InChI is InChI=1S/C48H38Cl2FN7O6/c1-62-38-11-3-7-28-30(38)22-41(49)55-43(28)47(60)57-17-5-9-35(57)37(59)21-25-13-14-27(19-32(25)51)46-52-24-40(64-46)26-15-16-33-34(20-26)54-45(53-33)36-10-6-18-58(36)48(61)44-29-8-4-12-39(63-2)31(29)23-42(50)56-44/h3-4,7-8,11-16,19-20,22-24,35-36H,5-6,9-10,17-18,21H2,1-2H3,(H,53,54)/t35?,36-/m0/s1.

What are the key properties of 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone?

1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone has a molecular weight of 898.78 g/mol, XLogP of 9.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 147576582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).