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

C20H17ClFN3O4S — CID 58836802

IUPACN-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1Cl)C2)S(C)(=O)=O
InChIInChI=1S/C20H17ClFN3O4S/c1-24(30(2,28)29)18-13-4-3-7-23-17(13)19(26)16-14(18)10-25(20(16)27)9-11-5-6-12(22)8-15(11)21/h3-8,26H,9-10H2,1-2H3
InChIKeyNGNUBJZNHBAYKW-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.28
Rot. Bonds4

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

N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58836802) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID58836802
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC NameN-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1Cl)C2)S(C)(=O)=O
InChIInChI=1S/C20H17ClFN3O4S/c1-24(30(2,28)29)18-13-4-3-7-23-17(13)19(26)16-14(18)10-25(20(16)27)9-11-5-6-12(22)8-15(11)21/h3-8,26H,9-10H2,1-2H3
InChIKeyNGNUBJZNHBAYKW-UHFFFAOYSA-N
XLogP3.28
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58836802) is N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1Cl)C2)S(C)(=O)=O.
What is the InChIKey of N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is NGNUBJZNHBAYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c1-24(30(2,28)29)18-13-4-3-7-23-17(13)19(26)16-14(18)10-25(20(16)27)9-11-5-6-12(22)8-15(11)21/h3-8,26H,9-10H2,1-2H3.
What are the key properties of N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 449.89 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58836802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).