tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C20H24FN3O4S — CID 118187349

IUPACtert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC1CCc2ncc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O4S/c1-13-5-10-17-18(11-15(12-22-17)23-19(25)28-20(2,3)4)24(13)29(26,27)16-8-6-14(21)7-9-16/h6-9,11-13H,5,10H2,1-4H3,(H,23,25)
InChIKeyQBJGIKFOMNFKTK-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187349) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118187349
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Nametert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC1CCc2ncc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O4S/c1-13-5-10-17-18(11-15(12-22-17)23-19(25)28-20(2,3)4)24(13)29(26,27)16-8-6-14(21)7-9-16/h6-9,11-13H,5,10H2,1-4H3,(H,23,25)
InChIKeyQBJGIKFOMNFKTK-UHFFFAOYSA-N
XLogP4.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187349) is tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CC1CCc2ncc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is QBJGIKFOMNFKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-13-5-10-17-18(11-15(12-22-17)23-19(25)28-20(2,3)4)24(13)29(26,27)16-8-6-14(21)7-9-16/h6-9,11-13H,5,10H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 421.49 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-fluorophenyl)sulfonyl-6-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).