1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide

C23H21ClFN3O4S — CID 24872355

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

1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (PubChem CID 24872355) has the molecular formula C23H21ClFN3O4S and a molecular weight of 489.96 g/mol. Its IUPAC name is 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
• PubChem CID: 24872355
• Molecular Formula: C23H21ClFN3O4S
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.09
• IUPAC Name: 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
• SMILES: O=C1c2c(c(N(CC3CC3)S(=O)(=O)CCl)c3cccnc3c2O)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C23H21ClFN3O4S/c24-13-33(31,32)28(11-15-3-4-15)21-17-2-1-9-26-20(17)22(29)19-18(21)12-27(23(19)30)10-14-5-7-16(25)8-6-14/h1-2,5-9,15,29H,3-4,10-13H2
• InChIKey: RNWSBLKIEQWLQB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

The IUPAC name of 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (CID 24872355) is 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

What is the SMILES notation for 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

The canonical SMILES for 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is O=C1c2c(c(N(CC3CC3)S(=O)(=O)CCl)c3cccnc3c2O)CN1Cc1ccc(F)cc1.

What is the InChIKey of 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

The InChIKey is RNWSBLKIEQWLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4S/c24-13-33(31,32)28(11-15-3-4-15)21-17-2-1-9-26-20(17)22(29)19-18(21)12-27(23(19)30)10-14-5-7-16(25)8-6-14/h1-2,5-9,15,29H,3-4,10-13H2.

What are the key properties of 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide has a molecular weight of 489.96 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-N-(cyclopropylmethyl)-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 24872355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).