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

C21H19ClFN3O4S — CID 25218541

IUPACN-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)c(Cl)c4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C21H19ClFN3O4S/c1-25-10-14-17(21(25)28)20(27)18-13(19(14)26(2)31(3,29)30)7-12(9-24-18)6-11-4-5-16(23)15(22)8-11/h4-5,7-9,27H,6,10H2,1-3H3
InChIKeyOXVUJFNJJBBQAM-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.31
Rot. Bonds4

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

N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 25218541) has the molecular formula C21H19ClFN3O4S and a molecular weight of 463.92 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID25218541
Molecular FormulaC21H19ClFN3O4S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC NameN-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)c(Cl)c4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C21H19ClFN3O4S/c1-25-10-14-17(21(25)28)20(27)18-13(19(14)26(2)31(3,29)30)7-12(9-24-18)6-11-4-5-16(23)15(22)8-11/h4-5,7-9,27H,6,10H2,1-3H3
InChIKeyOXVUJFNJJBBQAM-UHFFFAOYSA-N
XLogP3.31
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 25218541) is N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)c(Cl)c4)cc3c2N(C)S(C)(=O)=O)C1=O.
What is the InChIKey of N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is OXVUJFNJJBBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4S/c1-25-10-14-17(21(25)28)20(27)18-13(19(14)26(2)31(3,29)30)7-12(9-24-18)6-11-4-5-16(23)15(22)8-11/h4-5,7-9,27H,6,10H2,1-3H3.
What are the key properties of N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 463.92 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 25218541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).