4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C33H31FN6O2 — CID 148667904

About 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 148667904) has the molecular formula C33H31FN6O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 148667904
• Molecular Formula: C33H31FN6O2
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3cccc4c3OC(C)(C)C4)[C@H](C)C1)c(C#N)c(=O)n2C
• InChI: InChI=1S/C33H31FN6O2/c1-20-19-39(30-25(18-35)32(41)38(5)26-13-14-27(36-4)37-28(26)30)15-16-40(20)29(21-9-11-23(34)12-10-21)24-8-6-7-22-17-33(2,3)42-31(22)24/h6-14,20,29H,15-17,19H2,1-3,5H3/t20-,29?/m1/s1
• InChIKey: NPCOTFSVSHVQGN-CUXXENAFSA-N
• XLogP: 5.51
• TPSA: 78.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 148667904) is 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3cccc4c3OC(C)(C)C4)[C@H](C)C1)c(C#N)c(=O)n2C.

What is the InChIKey of 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is NPCOTFSVSHVQGN-CUXXENAFSA-N. The full InChI is InChI=1S/C33H31FN6O2/c1-20-19-39(30-25(18-35)32(41)38(5)26-13-14-27(36-4)37-28(26)30)15-16-40(20)29(21-9-11-23(34)12-10-21)24-8-6-7-22-17-33(2,3)42-31(22)24/h6-14,20,29H,15-17,19H2,1-3,5H3/t20-,29?/m1/s1.

What are the key properties of 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 562.65 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 148667904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).