[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate

C27H30FN4O7P — CID 10099571

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
SMILESCOP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)OC
InChIInChI=1S/C27H30FN4O7P/c1-37-40(36,38-2)15-14-30-10-12-31(13-11-30)27(35)39-25-20-4-3-9-29-23(20)24(33)22-21(25)17-32(26(22)34)16-18-5-7-19(28)8-6-18/h3-9,33H,10-17H2,1-2H3
InChIKeyHZQZAPABCYDEQI-UHFFFAOYSA-N
MW572.53 g/mol
LogP3.84
Rot. Bonds8

About [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate (PubChem CID 10099571) has the molecular formula C27H30FN4O7P and a molecular weight of 572.53 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
PubChem CID10099571
Molecular FormulaC27H30FN4O7P
Molecular Weight572.53 g/mol
Exact Mass572.18
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
SMILESCOP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)OC
InChIInChI=1S/C27H30FN4O7P/c1-37-40(36,38-2)15-14-30-10-12-31(13-11-30)27(35)39-25-20-4-3-9-29-23(20)24(33)22-21(25)17-32(26(22)34)16-18-5-7-19(28)8-6-18/h3-9,33H,10-17H2,1-2H3
InChIKeyHZQZAPABCYDEQI-UHFFFAOYSA-N
XLogP3.84
TPSA121.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate (CID 10099571) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate is COP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)OC.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate?
The InChIKey is HZQZAPABCYDEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN4O7P/c1-37-40(36,38-2)15-14-30-10-12-31(13-11-30)27(35)39-25-20-4-3-9-29-23(20)24(33)22-21(25)17-32(26(22)34)16-18-5-7-19(28)8-6-18/h3-9,33H,10-17H2,1-2H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate has a molecular weight of 572.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 10099571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).