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

C23H24FN3O5S — CID 24872106

IUPACN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOCCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C23H24FN3O5S/c1-26(33(3,30)31)21-17-11-15(10-14-4-6-16(24)7-5-14)12-25-20(17)22(28)19-18(21)13-27(23(19)29)8-9-32-2/h4-7,11-12,28H,8-10,13H2,1-3H3
InChIKeyDBQIRYVLNFIKBM-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.67
Rot. Bonds7

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

N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24872106) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24872106
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOCCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C23H24FN3O5S/c1-26(33(3,30)31)21-17-11-15(10-14-4-6-16(24)7-5-14)12-25-20(17)22(28)19-18(21)13-27(23(19)29)8-9-32-2/h4-7,11-12,28H,8-10,13H2,1-3H3
InChIKeyDBQIRYVLNFIKBM-UHFFFAOYSA-N
XLogP2.67
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-methoxyethyl)-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-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24872106) is N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is COCCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is DBQIRYVLNFIKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-26(33(3,30)31)21-17-11-15(10-14-4-6-16(24)7-5-14)12-25-20(17)22(28)19-18(21)13-27(23(19)29)8-9-32-2/h4-7,11-12,28H,8-10,13H2,1-3H3.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-(2-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 473.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 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-methoxyethyl)-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24872106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).