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

C20H23F2N3O5S — CID 118187216

IUPACtert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)C2
InChIInChI=1S/C20H23F2N3O5S/c1-20(2,3)30-19(27)24-13-7-18-17(23-9-13)6-12(11-26)10-25(18)31(28,29)14-4-5-15(21)16(22)8-14/h4-5,7-9,12,26H,6,10-11H2,1-3H3,(H,24,27)
InChIKeySQVLYEPZMKXNHE-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.07
Rot. Bonds4

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

tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187216) has the molecular formula C20H23F2N3O5S and a molecular weight of 455.48 g/mol. Its IUPAC name is tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118187216
Molecular FormulaC20H23F2N3O5S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Nametert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)C2
InChIInChI=1S/C20H23F2N3O5S/c1-20(2,3)30-19(27)24-13-7-18-17(23-9-13)6-12(11-26)10-25(18)31(28,29)14-4-5-15(21)16(22)8-14/h4-5,7-9,12,26H,6,10-11H2,1-3H3,(H,24,27)
InChIKeySQVLYEPZMKXNHE-UHFFFAOYSA-N
XLogP3.07
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187216) is tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)C2.
What is the InChIKey of tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is SQVLYEPZMKXNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5S/c1-20(2,3)30-19(27)24-13-7-18-17(23-9-13)6-12(11-26)10-25(18)31(28,29)14-4-5-15(21)16(22)8-14/h4-5,7-9,12,26H,6,10-11H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 455.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).