N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide

C15H18FNO4 — CID 170751898

IUPACN-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide
SMILESCC(=O)Nc1cc(F)c(C)c2c1C(=O)C(CO)(CO)CC2
InChIInChI=1S/C15H18FNO4/c1-8-10-3-4-15(6-18,7-19)14(21)13(10)12(5-11(8)16)17-9(2)20/h5,18-19H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyQSMGVABOJVFXFN-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.19
Rot. Bonds3

About N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide

N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide (PubChem CID 170751898) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide
PubChem CID170751898
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC NameN-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide
SMILESCC(=O)Nc1cc(F)c(C)c2c1C(=O)C(CO)(CO)CC2
InChIInChI=1S/C15H18FNO4/c1-8-10-3-4-15(6-18,7-19)14(21)13(10)12(5-11(8)16)17-9(2)20/h5,18-19H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyQSMGVABOJVFXFN-UHFFFAOYSA-N
XLogP1.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-fluoro-7-(hydroxymethyl)-4,7-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide
CID 170751597
N-[7-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluoro-7-hydroxy-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide
CID 172562413
propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 170267826
N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide
CID 169359621
N-(5-fluoro-2,4-dihydroxy-3-methylphenyl)acetamide
CID 89255342
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
N-(3,4-difluoro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)acetamide
CID 22449548
N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
CID 176899530
N-(3,4-difluoro-5-methoxy-2-methylphenyl)acetamide;ethane
CID 178095697
N-(2,3,5-trifluoro-4-phenylphenyl)acetamide
CID 102132684
N-(2-acetamido-4,5-difluorophenyl)-3,5-difluorobenzamide
CID 51106132
N-(3,4-difluoro-2-methylphenyl)acetamide
CID 15692403

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide?
The IUPAC name of N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide (CID 170751898) is N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide.
What is the SMILES notation for N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide?
The canonical SMILES for N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide is CC(=O)Nc1cc(F)c(C)c2c1C(=O)C(CO)(CO)CC2.
What is the InChIKey of N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide?
The InChIKey is QSMGVABOJVFXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-8-10-3-4-15(6-18,7-19)14(21)13(10)12(5-11(8)16)17-9(2)20/h5,18-19H,3-4,6-7H2,1-2H3,(H,17,20).
What are the key properties of N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide?
N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide has a molecular weight of 295.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 170751898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).