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

C24H23FN4O4 — CID 58928795

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C24H23FN4O4/c1-27-9-11-28(12-10-27)24(32)33-22-17-3-2-8-26-20(17)21(30)19-18(22)14-29(23(19)31)13-15-4-6-16(25)7-5-15/h2-8,30H,9-14H2,1H3
InChIKeyZXHALLSCBWQDPD-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.98
Rot. Bonds3

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

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 58928795) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID58928795
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C24H23FN4O4/c1-27-9-11-28(12-10-27)24(32)33-22-17-3-2-8-26-20(17)21(30)19-18(22)14-29(23(19)31)13-15-4-6-16(25)7-5-15/h2-8,30H,9-14H2,1H3
InChIKeyZXHALLSCBWQDPD-UHFFFAOYSA-N
XLogP2.98
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylpiperazine-1-carboxylate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate (CID 58928795) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-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-methylpiperazine-1-carboxylate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is ZXHALLSCBWQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-27-9-11-28(12-10-27)24(32)33-22-17-3-2-8-26-20(17)21(30)19-18(22)14-29(23(19)31)13-15-4-6-16(25)7-5-15/h2-8,30H,9-14H2,1H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58928795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).