N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide

C13H16FNO3 — CID 171475186

IUPACN-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
SMILESCC(=O)NC1C=C(F)C(C)=C2CCC(O)C(=O)C21
InChIInChI=1S/C13H16FNO3/c1-6-8-3-4-11(17)13(18)12(8)10(5-9(6)14)15-7(2)16/h5,10-12,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyJKWKCZFODSROOC-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.01
Rot. Bonds1

About N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide

N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide (PubChem CID 171475186) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
PubChem CID171475186
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC NameN-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
SMILESCC(=O)NC1C=C(F)C(C)=C2CCC(O)C(=O)C21
InChIInChI=1S/C13H16FNO3/c1-6-8-3-4-11(17)13(18)12(8)10(5-9(6)14)15-7(2)16/h5,10-12,17H,3-4H2,1-2H3,(H,15,16)
InChIKeyJKWKCZFODSROOC-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
The IUPAC name of N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide (CID 171475186) is N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide.
What is the SMILES notation for N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
The canonical SMILES for N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide is CC(=O)NC1C=C(F)C(C)=C2CCC(O)C(=O)C21.
What is the InChIKey of N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
The InChIKey is JKWKCZFODSROOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-6-8-3-4-11(17)13(18)12(8)10(5-9(6)14)15-7(2)16/h5,10-12,17H,3-4H2,1-2H3,(H,15,16).
What are the key properties of N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide has a molecular weight of 253.27 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide is sourced from PubChem (CID 171475186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).