7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C32H34FN4O5P — CID 143400739

About 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 143400739) has the molecular formula C32H34FN4O5P and a molecular weight of 604.62 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
• PubChem CID: 143400739
• Molecular Formula: C32H34FN4O5P
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.23
• IUPAC Name: 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
• SMILES: CC(C)NP(=O)(CCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(CCc1ccc(F)cc1)C2)Oc1ccccc1
• InChI: InChI=1S/C32H34FN4O5P/c1-21(2)35-43(41,42-24-8-5-4-6-9-24)19-18-36(3)31(39)27-25-10-7-16-34-29(25)30(38)28-26(27)20-37(32(28)40)17-15-22-11-13-23(33)14-12-22/h4-14,16,21,38H,15,17-20H2,1-3H3,(H,35,41)
• InChIKey: OYKKWCUHFQWSMR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The IUPAC name of 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 143400739) is 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

What is the SMILES notation for 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The canonical SMILES for 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is CC(C)NP(=O)(CCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(CCc1ccc(F)cc1)C2)Oc1ccccc1.

What is the InChIKey of 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The InChIKey is OYKKWCUHFQWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN4O5P/c1-21(2)35-43(41,42-24-8-5-4-6-9-24)19-18-36(3)31(39)27-25-10-7-16-34-29(25)30(38)28-26(27)20-37(32(28)40)17-15-22-11-13-23(33)14-12-22/h4-14,16,21,38H,15,17-20H2,1-3H3,(H,35,41).

What are the key properties of 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 604.62 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-fluorophenyl)ethyl]-9-hydroxy-N-methyl-8-oxo-N-[2-[phenoxy-(propan-2-ylamino)phosphoryl]ethyl]-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 143400739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).