[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid

C24H24FN4O7P — CID 90711168

About [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid

[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid (PubChem CID 90711168) has the molecular formula C24H24FN4O7P and a molecular weight of 530.45 g/mol. Its IUPAC name is [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid
• PubChem CID: 90711168
• Molecular Formula: C24H24FN4O7P
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.14
• IUPAC Name: [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid
• SMILES: O=C(Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)N1CCN(CP(=O)(O)O)CC1
• InChI: InChI=1S/C24H24FN4O7P/c25-16-5-3-15(4-6-16)12-29-13-18-19(23(29)31)21(30)20-17(2-1-7-26-20)22(18)36-24(32)28-10-8-27(9-11-28)14-37(33,34)35/h1-7,13,30-31H,8-12,14H2,(H2,33,34,35)
• InChIKey: VCDJGHVJGYHGMP-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 148.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid?

The IUPAC name of [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid (CID 90711168) is [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid.

What is the SMILES notation for [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid?

The canonical SMILES for [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid is O=C(Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)N1CCN(CP(=O)(O)O)CC1.

What is the InChIKey of [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid?

The InChIKey is VCDJGHVJGYHGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN4O7P/c25-16-5-3-15(4-6-16)12-29-13-18-19(23(29)31)21(30)20-17(2-1-7-26-20)22(18)36-24(32)28-10-8-27(9-11-28)14-37(33,34)35/h1-7,13,30-31H,8-12,14H2,(H2,33,34,35).

What are the key properties of [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid?

[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid has a molecular weight of 530.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid is sourced from PubChem (CID 90711168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).