3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one

C23H25FN2O3S — CID 137487367

IUPAC3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCCCS1(=O)=O
InChIInChI=1S/C23H25FN2O3S/c1-15(2)22(26-12-3-4-13-30(26,28)29)18-10-11-21(25-23(18)27)17-9-8-16-6-5-7-20(24)19(16)14-17/h5-11,14-15,22H,3-4,12-13H2,1-2H3,(H,25,27)
InChIKeyHZCRPQODUQCNNZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.46
Rot. Bonds4

About 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one

3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one (PubChem CID 137487367) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
PubChem CID137487367
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCCCS1(=O)=O
InChIInChI=1S/C23H25FN2O3S/c1-15(2)22(26-12-3-4-13-30(26,28)29)18-10-11-21(25-23(18)27)17-9-8-16-6-5-7-20(24)19(16)14-17/h5-11,14-15,22H,3-4,12-13H2,1-2H3,(H,25,27)
InChIKeyHZCRPQODUQCNNZ-UHFFFAOYSA-N
XLogP4.46
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one (CID 137487367) is 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one is CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCCCS1(=O)=O.
What is the InChIKey of 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The InChIKey is HZCRPQODUQCNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-15(2)22(26-12-3-4-13-30(26,28)29)18-10-11-21(25-23(18)27)17-9-8-16-6-5-7-20(24)19(16)14-17/h5-11,14-15,22H,3-4,12-13H2,1-2H3,(H,25,27).
What are the key properties of 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one has a molecular weight of 428.53 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dioxothiazinan-2-yl)-2-methylpropyl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137487367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).