2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile

C40H50FN5O4 — CID 177252099

About 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile

2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile (PubChem CID 177252099) has the molecular formula C40H50FN5O4 and a molecular weight of 683.87 g/mol. Its IUPAC name is 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177252099
• Molecular Formula: C40H50FN5O4
• Molecular Weight: 683.87 g/mol
• Exact Mass: 683.38
• IUPAC Name: 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCCN(c2ccc3c(c2)C(C)N(C(=O)C(C#N)=CC(C)(C)CF)CC3)CC1
• InChI: InChI=1S/C40H50FN5O4/c1-26-27(2)38(47)43(6)23-34(26)30-18-36(49-7)35(37(19-30)50-8)24-44-13-9-14-45(17-16-44)32-11-10-29-12-15-46(28(3)33(29)20-32)39(48)31(22-42)21-40(4,5)25-41/h10-11,18-21,23,28H,9,12-17,24-25H2,1-8H3
• InChIKey: XKCALPANJCOYCN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 91.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.87
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile (CID 177252099) is 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCCN(c2ccc3c(c2)C(C)N(C(=O)C(C#N)=CC(C)(C)CF)CC3)CC1.

What is the InChIKey of 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

The InChIKey is XKCALPANJCOYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50FN5O4/c1-26-27(2)38(47)43(6)23-34(26)30-18-36(49-7)35(37(19-30)50-8)24-44-13-9-14-45(17-16-44)32-11-10-29-12-15-46(28(3)33(29)20-32)39(48)31(22-42)21-40(4,5)25-41/h10-11,18-21,23,28H,9,12-17,24-25H2,1-8H3.

What are the key properties of 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile has a molecular weight of 683.87 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-1,4-diazepan-1-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177252099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).