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

C20H16ClF2N3O4S — CID 58836712

IUPACN-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1c(F)ccc(Cl)c1F)C2)S(C)(=O)=O
InChIInChI=1S/C20H16ClF2N3O4S/c1-25(31(2,29)30)18-10-4-3-7-24-17(10)19(27)15-12(18)9-26(20(15)28)8-11-14(22)6-5-13(21)16(11)23/h3-7,27H,8-9H2,1-2H3
InChIKeyGBXXQUUSZRSZEN-UHFFFAOYSA-N
MW467.88 g/mol
LogP3.42
Rot. Bonds4

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

N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58836712) has the molecular formula C20H16ClF2N3O4S and a molecular weight of 467.88 g/mol. Its IUPAC name is N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID58836712
Molecular FormulaC20H16ClF2N3O4S
Molecular Weight467.88 g/mol
Exact Mass467.05
IUPAC NameN-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1c(F)ccc(Cl)c1F)C2)S(C)(=O)=O
InChIInChI=1S/C20H16ClF2N3O4S/c1-25(31(2,29)30)18-10-4-3-7-24-17(10)19(27)15-12(18)9-26(20(15)28)8-11-14(22)6-5-13(21)16(11)23/h3-7,27H,8-9H2,1-2H3
InChIKeyGBXXQUUSZRSZEN-UHFFFAOYSA-N
XLogP3.42
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58836712) is N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1c(F)ccc(Cl)c1F)C2)S(C)(=O)=O.
What is the InChIKey of N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is GBXXQUUSZRSZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O4S/c1-25(31(2,29)30)18-10-4-3-7-24-17(10)19(27)15-12(18)9-26(20(15)28)8-11-14(22)6-5-13(21)16(11)23/h3-7,27H,8-9H2,1-2H3.
What are the key properties of N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 467.88 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58836712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).