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

C21H18FN3O5S — CID 42623068

IUPAC3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NS(C)(=O)=O)C1=O
InChIInChI=1S/C21H18FN3O5S/c1-25-10-15-16(20(27)24-31(2,29)30)14-8-12(7-11-3-5-13(22)6-4-11)9-23-18(14)19(26)17(15)21(25)28/h3-6,8-9,26H,7,10H2,1-2H3,(H,24,27)
InChIKeyLGHXLTBRVBSMJU-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.95
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 42623068) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID42623068
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Name3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NS(C)(=O)=O)C1=O
InChIInChI=1S/C21H18FN3O5S/c1-25-10-15-16(20(27)24-31(2,29)30)14-8-12(7-11-3-5-13(22)6-4-11)9-23-18(14)19(26)17(15)21(25)28/h3-6,8-9,26H,7,10H2,1-2H3,(H,24,27)
InChIKeyLGHXLTBRVBSMJU-UHFFFAOYSA-N
XLogP1.95
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide 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 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 42623068) is 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NS(C)(=O)=O)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is LGHXLTBRVBSMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c1-25-10-15-16(20(27)24-31(2,29)30)14-8-12(7-11-3-5-13(22)6-4-11)9-23-18(14)19(26)17(15)21(25)28/h3-6,8-9,26H,7,10H2,1-2H3,(H,24,27).
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-N-methylsulfonyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 42623068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).