2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid

C25H26FN4O7P — CID 10415005

IUPAC2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid
SMILESO=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCN(CCP(=O)(O)O)CC1
InChIInChI=1S/C25H26FN4O7P/c26-17-5-3-16(4-6-17)14-30-15-19-20(24(30)32)22(31)21-18(2-1-7-27-21)23(19)37-25(33)29-10-8-28(9-11-29)12-13-38(34,35)36/h1-7,31H,8-15H2,(H2,34,35,36)
InChIKeyCCTHAJBCMSCSAN-UHFFFAOYSA-N
MW544.48 g/mol
LogP2.53
Rot. Bonds6

About 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid

2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid (PubChem CID 10415005) has the molecular formula C25H26FN4O7P and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid
PubChem CID10415005
Molecular FormulaC25H26FN4O7P
Molecular Weight544.48 g/mol
Exact Mass544.15
IUPAC Name2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid
SMILESO=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCN(CCP(=O)(O)O)CC1
InChIInChI=1S/C25H26FN4O7P/c26-17-5-3-16(4-6-17)14-30-15-19-20(24(30)32)22(31)21-18(2-1-7-27-21)23(19)37-25(33)29-10-8-28(9-11-29)12-13-38(34,35)36/h1-7,31H,8-15H2,(H2,34,35,36)
InChIKeyCCTHAJBCMSCSAN-UHFFFAOYSA-N
XLogP2.53
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid (CID 10415005) is 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid is O=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCN(CCP(=O)(O)O)CC1.
What is the InChIKey of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?
The InChIKey is CCTHAJBCMSCSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN4O7P/c26-17-5-3-16(4-6-17)14-30-15-19-20(24(30)32)22(31)21-18(2-1-7-27-21)23(19)37-25(33)29-10-8-28(9-11-29)12-13-38(34,35)36/h1-7,31H,8-15H2,(H2,34,35,36).
What are the key properties of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?
2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid has a molecular weight of 544.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 10415005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).