N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C22H22FN3O4S — CID 58836782

IUPACN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2(C)C)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O4S/c1-22(2)17-16(21(28)26(22)12-13-7-9-14(23)10-8-13)20(27)18-15(6-5-11-24-18)19(17)25(3)31(4,29)30/h5-11,27H,12H2,1-4H3
InChIKeyXNGSWFCURMYVQE-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.37
Rot. Bonds4

About N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58836782) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID58836782
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC NameN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2(C)C)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O4S/c1-22(2)17-16(21(28)26(22)12-13-7-9-14(23)10-8-13)20(27)18-15(6-5-11-24-18)19(17)25(3)31(4,29)30/h5-11,27H,12H2,1-4H3
InChIKeyXNGSWFCURMYVQE-UHFFFAOYSA-N
XLogP3.37
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58836782) is N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2(C)C)S(C)(=O)=O.
What is the InChIKey of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is XNGSWFCURMYVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-22(2)17-16(21(28)26(22)12-13-7-9-14(23)10-8-13)20(27)18-15(6-5-11-24-18)19(17)25(3)31(4,29)30/h5-11,27H,12H2,1-4H3.
What are the key properties of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 443.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,6-dimethyl-8-oxopyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58836782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).