[5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

C16H16FN3O5S — CID 118163582

IUPAC[5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CO)C2
InChIInChI=1S/C16H16FN3O5S/c17-11-1-3-13(4-2-11)26(24,25)20-8-10(9-21)5-14-15(20)6-12(7-18-14)19-16(22)23/h1-4,6-7,10,19,21H,5,8-9H2,(H,22,23)
InChIKeyQCROADYVMJJMQS-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.67
Rot. Bonds4

About [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

[5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 118163582) has the molecular formula C16H16FN3O5S and a molecular weight of 381.39 g/mol. Its IUPAC name is [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID118163582
Molecular FormulaC16H16FN3O5S
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Name[5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CO)C2
InChIInChI=1S/C16H16FN3O5S/c17-11-1-3-13(4-2-11)26(24,25)20-8-10(9-21)5-14-15(20)6-12(7-18-14)19-16(22)23/h1-4,6-7,10,19,21H,5,8-9H2,(H,22,23)
InChIKeyQCROADYVMJJMQS-UHFFFAOYSA-N
XLogP1.67
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid with MolForge

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Related Compounds

Tert-butyl (5-((4-fluorophenyl)sulfonyl)-7-hydroxy-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187205
Tert-butyl (5-((3,4-difluorophenyl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187216
US10221146, Example 72
CID 118187349
(R)-neopentyl (5-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187425
(S or R)-neopentyl (5-((4-fluorophenyl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187455
(R or S)-neopentyl (5-((4-fluorophenyl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187459
(S)-neopentyl (5-((1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl)sulfonyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 122633114
(S)-tert-butyl (5-((4-fluorophenyl)sulfonyl)-6-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 139267873
Tert-butyl (7-(hydroxymethyl)-5-(m-tolylsulfonyl)-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)carbamate
CID 118187218
[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
CID 90012465
[7-amino-5-(4-fluorophenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
CID 118163263
[5-(4-fluorophenyl)sulfonyl-7-hydroxy-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
CID 118163463

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (CID 118163582) is [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is O=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CO)C2.
What is the InChIKey of [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is QCROADYVMJJMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5S/c17-11-1-3-13(4-2-11)26(24,25)20-8-10(9-21)5-14-15(20)6-12(7-18-14)19-16(22)23/h1-4,6-7,10,19,21H,5,8-9H2,(H,22,23).
What are the key properties of [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
[5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 381.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 118163582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).