N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

C31H39FN6O5 — CID 67977086

About N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 67977086) has the molecular formula C31H39FN6O5 and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
• PubChem CID: 67977086
• Molecular Formula: C31H39FN6O5
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.30
• IUPAC Name: N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
• SMILES: Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN4CCCC4)CCC3(NC(=O)C(=O)N3CCCC3)CC2)ccc1F
• InChI: InChI=1S/C31H39FN6O5/c1-20-16-21(6-7-22(20)32)17-33-25(40)23-24(39)27(42)38-19-30(18-36-12-2-3-13-36)8-10-31(11-9-30,29(38)34-23)35-26(41)28(43)37-14-4-5-15-37/h6-7,16,39H,2-5,8-15,17-19H2,1H3,(H,33,40)(H,35,41)
• InChIKey: BIHYZRWQEXGNKD-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (CID 67977086) is N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CN4CCCC4)CCC3(NC(=O)C(=O)N3CCCC3)CC2)ccc1F.

What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The InChIKey is BIHYZRWQEXGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O5/c1-20-16-21(6-7-22(20)32)17-33-25(40)23-24(39)27(42)38-19-30(18-36-12-2-3-13-36)8-10-31(11-9-30,29(38)34-23)35-26(41)28(43)37-14-4-5-15-37/h6-7,16,39H,2-5,8-15,17-19H2,1H3,(H,33,40)(H,35,41).

What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-6-oxo-1-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-9-(pyrrolidin-1-ylmethyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is sourced from PubChem (CID 67977086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).