N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide

C54H54F4N6O9S2 — CID 162044495

About N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide

N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (PubChem CID 162044495) has the molecular formula C54H54F4N6O9S2 and a molecular weight of 1071.18 g/mol. Its IUPAC name is N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
• PubChem CID: 162044495
• Molecular Formula: C54H54F4N6O9S2
• Molecular Weight: 1071.18 g/mol
• Exact Mass: 1070.33
• IUPAC Name: N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
• SMILES: CCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCF)C2)S(C)(=O)=O.CCN(c1c2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCF)C2)S(C)(=O)=O
• InChI: InChI=1S/C31H31F2N3O5S.C23H23F2N3O4S/c1-4-36(42(3,38)39)29-25-16-22(15-20-5-9-23(33)10-6-20)17-34-28(25)30(27-26(29)18-35(14-13-32)31(27)37)41-19-21-7-11-24(40-2)12-8-21;1-3-28(33(2,31)32)21-17-11-15(10-14-4-6-16(25)7-5-14)12-26-20(17)22(29)19-18(21)13-27(9-8-24)23(19)30/h5-12,16-17H,4,13-15,18-19H2,1-3H3;4-7,11-12,29H,3,8-10,13H2,1-2H3
• InChIKey: YXSCNKMFHFFHDL-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 179.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.18
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

The IUPAC name of N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (CID 162044495) is N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

What is the SMILES notation for N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

The canonical SMILES for N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is CCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCF)C2)S(C)(=O)=O.CCN(c1c2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCF)C2)S(C)(=O)=O.

What is the InChIKey of N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

The InChIKey is YXSCNKMFHFFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O5S.C23H23F2N3O4S/c1-4-36(42(3,38)39)29-25-16-22(15-20-5-9-23(33)10-6-20)17-34-28(25)30(27-26(29)18-35(14-13-32)31(27)37)41-19-21-7-11-24(40-2)12-8-21;1-3-28(33(2,31)32)21-17-11-15(10-14-4-6-16(25)7-5-14)12-26-20(17)22(29)19-18(21)13-27(9-8-24)23(19)30/h5-12,16-17H,4,13-15,18-19H2,1-3H3;4-7,11-12,29H,3,8-10,13H2,1-2H3.

What are the key properties of N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?

N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide has a molecular weight of 1071.18 g/mol, XLogP of 8.65, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide;N-ethyl-N-[7-(2-fluoroethyl)-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 162044495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).