2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C21H26FN3O5S — CID 118187455

IUPAC2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)COC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](CO)C2
InChIInChI=1S/C21H26FN3O5S/c1-21(2,3)13-30-20(27)24-16-9-19-18(23-10-16)8-14(12-26)11-25(19)31(28,29)17-6-4-15(22)5-7-17/h4-7,9-10,14,26H,8,11-13H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyZZIMAUFKJSEXAI-AWEZNQCLSA-N
MW451.52 g/mol
LogP3.18
Rot. Bonds5

About 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187455) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118187455
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Name2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)COC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](CO)C2
InChIInChI=1S/C21H26FN3O5S/c1-21(2,3)13-30-20(27)24-16-9-19-18(23-10-16)8-14(12-26)11-25(19)31(28,29)17-6-4-15(22)5-7-17/h4-7,9-10,14,26H,8,11-13H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyZZIMAUFKJSEXAI-AWEZNQCLSA-N
XLogP3.18
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187455) is 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)COC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@@H](CO)C2.
What is the InChIKey of 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is ZZIMAUFKJSEXAI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-21(2,3)13-30-20(27)24-16-9-19-18(23-10-16)8-14(12-26)11-25(19)31(28,29)17-6-4-15(22)5-7-17/h4-7,9-10,14,26H,8,11-13H2,1-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(7S)-5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).