3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one

C21H23FN2O2 — CID 137490792

IUPAC3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(Cc1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(N)O
InChIInChI=1S/C21H23FN2O2/c1-12(2)16(20(23)25)11-15-8-9-19(24-21(15)26)14-7-6-13-4-3-5-18(22)17(13)10-14/h3-10,12,16,20,25H,11,23H2,1-2H3,(H,24,26)
InChIKeyIZRQHLGFONSDGV-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.43
Rot. Bonds5

About 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one

3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one (PubChem CID 137490792) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
PubChem CID137490792
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(Cc1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(N)O
InChIInChI=1S/C21H23FN2O2/c1-12(2)16(20(23)25)11-15-8-9-19(24-21(15)26)14-7-6-13-4-3-5-18(22)17(13)10-14/h3-10,12,16,20,25H,11,23H2,1-2H3,(H,24,26)
InChIKeyIZRQHLGFONSDGV-UHFFFAOYSA-N
XLogP3.43
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one (CID 137490792) is 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one is CC(C)C(Cc1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(N)O.
What is the InChIKey of 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The InChIKey is IZRQHLGFONSDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-12(2)16(20(23)25)11-15-8-9-19(24-21(15)26)14-7-6-13-4-3-5-18(22)17(13)10-14/h3-10,12,16,20,25H,11,23H2,1-2H3,(H,24,26).
What are the key properties of 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[amino(hydroxy)methyl]-3-methylbutyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137490792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).