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

C22H22FN3O5S — CID 24872107

IUPACN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCO)C2)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O5S/c1-25(32(2,30)31)20-16-10-14(9-13-3-5-15(23)6-4-13)11-24-19(16)21(28)18-17(20)12-26(7-8-27)22(18)29/h3-6,10-11,27-28H,7-9,12H2,1-2H3
InChIKeyXIPSWXKNHKOWIZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.01
Rot. Bonds6

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

N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24872107) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24872107
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCO)C2)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O5S/c1-25(32(2,30)31)20-16-10-14(9-13-3-5-15(23)6-4-13)11-24-19(16)21(28)18-17(20)12-26(7-8-27)22(18)29/h3-6,10-11,27-28H,7-9,12H2,1-2H3
InChIKeyXIPSWXKNHKOWIZ-UHFFFAOYSA-N
XLogP2.01
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24872107) is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CCO)C2)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is XIPSWXKNHKOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-25(32(2,30)31)20-16-10-14(9-13-3-5-15(23)6-4-13)11-24-19(16)21(28)18-17(20)12-26(7-8-27)22(18)29/h3-6,10-11,27-28H,7-9,12H2,1-2H3.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 459.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-hydroxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24872107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).