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

C24H22FN3O5S — CID 42623640

IUPAC1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C2(C(=O)NS(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C24H22FN3O5S/c1-28-12-17-18(22(28)30)21(29)20-16(19(17)24(7-8-24)23(31)27-34(2,32)33)10-14(11-26-20)9-13-3-5-15(25)6-4-13/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,27,31)
InChIKeyFFGKXIGMVAOGKZ-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.36
Rot. Bonds5

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

1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 42623640) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID42623640
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C2(C(=O)NS(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C24H22FN3O5S/c1-28-12-17-18(22(28)30)21(29)20-16(19(17)24(7-8-24)23(31)27-34(2,32)33)10-14(11-26-20)9-13-3-5-15(25)6-4-13/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,27,31)
InChIKeyFFGKXIGMVAOGKZ-UHFFFAOYSA-N
XLogP2.36
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide (CID 42623640) is 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C2(C(=O)NS(C)(=O)=O)CC2)C1=O.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is FFGKXIGMVAOGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-28-12-17-18(22(28)30)21(29)20-16(19(17)24(7-8-24)23(31)27-34(2,32)33)10-14(11-26-20)9-13-3-5-15(25)6-4-13/h3-6,10-11,29H,7-9,12H2,1-2H3,(H,27,31).
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 42623640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).