9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride

C86H72Cl4F3N9O12S3 — CID 159748850

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride (PubChem CID 159748850) has the molecular formula C86H72Cl4F3N9O12S3 and a molecular weight of 1718.58 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride.

Molecular Properties

• Compound Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride
• PubChem CID: 159748850
• Molecular Formula: C86H72Cl4F3N9O12S3
• Molecular Weight: 1718.58 g/mol
• Exact Mass: 1715.32
• IUPAC Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride
• SMILES: CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCl.CN(c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCl.CNc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.O=S(=O)(Cl)CCl
• InChI: InChI=1S/C33H27ClFN3O4S.C32H26FN3O2.C20H17ClFN3O4S.CH2Cl2O2S/c1-37(43(40,41)21-34)30-26-13-8-18-36-29(26)32(42-31(23-9-4-2-5-10-23)24-11-6-3-7-12-24)28-27(30)20-38(33(28)39)19-22-14-16-25(35)17-15-22;1-34-28-25-13-8-18-35-29(25)31(38-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)27-26(28)20-36(32(27)37)19-21-14-16-24(33)17-15-21;1-24(30(28,29)11-21)18-14-3-2-8-23-17(14)19(26)16-15(18)10-25(20(16)27)9-12-4-6-13(22)7-5-12;2-1-6(3,4)5/h2-18,31H,19-21H2,1H3;2-18,30,34H,19-20H2,1H3;2-8,26H,9-11H2,1H3;1H2
• InChIKey: NDJUDDIDGBYKQT-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 259.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.58
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride?

The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride (CID 159748850) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride.

What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride?

The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCl.CN(c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCl.CNc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.O=S(=O)(Cl)CCl.

What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride?

The InChIKey is NDJUDDIDGBYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClFN3O4S.C32H26FN3O2.C20H17ClFN3O4S.CH2Cl2O2S/c1-37(43(40,41)21-34)30-26-13-8-18-36-29(26)32(42-31(23-9-4-2-5-10-23)24-11-6-3-7-12-24)28-27(30)20-38(33(28)39)19-22-14-16-25(35)17-15-22;1-34-28-25-13-8-18-35-29(25)31(38-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)27-26(28)20-36(32(27)37)19-21-14-16-24(33)17-15-21;1-24(30(28,29)11-21)18-14-3-2-8-23-17(14)19(26)16-15(18)10-25(20(16)27)9-12-4-6-13(22)7-5-12;2-1-6(3,4)5/h2-18,31H,19-21H2,1H3;2-18,30,34H,19-20H2,1H3;2-8,26H,9-11H2,1H3;1H2.

What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride?

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride has a molecular weight of 1718.58 g/mol, XLogP of 17.35, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride is sourced from PubChem (CID 159748850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).