N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide

C22H21FN4O5S — CID 24871856

IUPACN-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(F)ccc1CN1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C22H21FN4O5S/c1-12(28)25-17-9-14(23)7-6-13(17)10-27-11-16-18(22(27)30)21(29)19-15(5-4-8-24-19)20(16)26(2)33(3,31)32/h4-9,29H,10-11H2,1-3H3,(H,25,28)
InChIKeyQIABZZPOMQUYFI-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.59
Rot. Bonds5

About N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide

N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide (PubChem CID 24871856) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide
PubChem CID24871856
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC NameN-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(F)ccc1CN1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C22H21FN4O5S/c1-12(28)25-17-9-14(23)7-6-13(17)10-27-11-16-18(22(27)30)21(29)19-15(5-4-8-24-19)20(16)26(2)33(3,31)32/h4-9,29H,10-11H2,1-3H3,(H,25,28)
InChIKeyQIABZZPOMQUYFI-UHFFFAOYSA-N
XLogP2.59
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide (CID 24871856) is N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide is CC(=O)Nc1cc(F)ccc1CN1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O.
What is the InChIKey of N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide?
The InChIKey is QIABZZPOMQUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-12(28)25-17-9-14(23)7-6-13(17)10-27-11-16-18(22(27)30)21(29)19-15(5-4-8-24-19)20(16)26(2)33(3,31)32/h4-9,29H,10-11H2,1-3H3,(H,25,28).
What are the key properties of N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide?
N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide has a molecular weight of 472.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[[9-hydroxy-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 24871856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).