N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C20H16ClF2N3O4S — CID 44592361

About N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 44592361) has the molecular formula C20H16ClF2N3O4S and a molecular weight of 467.88 g/mol. Its IUPAC name is N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 44592361
• Molecular Formula: C20H16ClF2N3O4S
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.05
• IUPAC Name: N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• SMILES: CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)c(Cl)c1F)C2)S(C)(=O)=O
• InChI: InChI=1S/C20H16ClF2N3O4S/c1-25(31(2,29)30)18-11-4-3-7-24-17(11)19(27)14-12(18)9-26(20(14)28)8-10-5-6-13(22)15(21)16(10)23/h3-7,27H,8-9H2,1-2H3
• InChIKey: ZZBIHVIORUVDDL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 44592361) is N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)c(Cl)c1F)C2)S(C)(=O)=O.

What is the InChIKey of N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is ZZBIHVIORUVDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O4S/c1-25(31(2,29)30)18-11-4-3-7-24-17(11)19(27)14-12(18)9-26(20(14)28)8-10-5-6-13(22)15(21)16(10)23/h3-7,27H,8-9H2,1-2H3.

What are the key properties of N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 467.88 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 44592361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).