N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C21H20FN3O4S — CID 24871735

IUPACN-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCC(c1ccc(F)cc1)N1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C21H20FN3O4S/c1-12(13-6-8-14(22)9-7-13)25-11-16-17(21(25)27)20(26)18-15(5-4-10-23-18)19(16)24(2)30(3,28)29/h4-10,12,26H,11H2,1-3H3
InChIKeyMSZBWXNNSBLUGG-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.19
Rot. Bonds4

About N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 24871735) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID24871735
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCC(c1ccc(F)cc1)N1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C21H20FN3O4S/c1-12(13-6-8-14(22)9-7-13)25-11-16-17(21(25)27)20(26)18-15(5-4-10-23-18)19(16)24(2)30(3,28)29/h4-10,12,26H,11H2,1-3H3
InChIKeyMSZBWXNNSBLUGG-UHFFFAOYSA-N
XLogP3.19
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 24871735) is N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CC(c1ccc(F)cc1)N1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O.
What is the InChIKey of N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is MSZBWXNNSBLUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-12(13-6-8-14(22)9-7-13)25-11-16-17(21(25)27)20(26)18-15(5-4-10-23-18)19(16)24(2)30(3,28)29/h4-10,12,26H,11H2,1-3H3.
What are the key properties of N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 429.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-(4-fluorophenyl)ethyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24871735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).