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

C21H17FN2O4 — CID 42601466

IUPACmethyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
SMILESCOC(=O)c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2
InChIInChI=1S/C21H17FN2O4/c1-24-10-15-16(21(27)28-2)14-8-12(7-11-3-5-13(22)6-4-11)9-23-18(14)19(25)17(15)20(24)26/h3-6,8-9,25H,7,10H2,1-2H3
InChIKeyBIHJZNSJLGEJJD-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.04
Rot. Bonds3

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

methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (PubChem CID 42601466) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
PubChem CID42601466
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
SMILESCOC(=O)c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2
InChIInChI=1S/C21H17FN2O4/c1-24-10-15-16(21(27)28-2)14-8-12(7-11-3-5-13(22)6-4-11)9-23-18(14)19(25)17(15)20(24)26/h3-6,8-9,25H,7,10H2,1-2H3
InChIKeyBIHJZNSJLGEJJD-UHFFFAOYSA-N
XLogP3.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-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 methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (CID 42601466) is methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is COC(=O)c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The InChIKey is BIHJZNSJLGEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-24-10-15-16(21(27)28-2)14-8-12(7-11-3-5-13(22)6-4-11)9-23-18(14)19(25)17(15)20(24)26/h3-6,8-9,25H,7,10H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is sourced from PubChem (CID 42601466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).