1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride

C19H28ClN3O5S — CID 154917802

IUPAC1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CC[C@@]4(CO)CCCN[C@@H]4C3)cc21.Cl
InChIInChI=1S/C19H27N3O5S.ClH/c1-14(24)22-9-10-27-17-4-3-15(11-16(17)22)28(25,26)21-8-6-19(13-23)5-2-7-20-18(19)12-21;/h3-4,11,18,20,23H,2,5-10,12-13H2,1H3;1H/t18-,19-;/m1./s1
InChIKeyIUAURJFPGWWARP-STYNFMPRSA-N
MW445.97 g/mol
LogP0.98
Rot. Bonds3

About 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride

1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride (PubChem CID 154917802) has the molecular formula C19H28ClN3O5S and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride
PubChem CID154917802
Molecular FormulaC19H28ClN3O5S
Molecular Weight445.97 g/mol
Exact Mass445.14
IUPAC Name1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CC[C@@]4(CO)CCCN[C@@H]4C3)cc21.Cl
InChIInChI=1S/C19H27N3O5S.ClH/c1-14(24)22-9-10-27-17-4-3-15(11-16(17)22)28(25,26)21-8-6-19(13-23)5-2-7-20-18(19)12-21;/h3-4,11,18,20,23H,2,5-10,12-13H2,1H3;1H/t18-,19-;/m1./s1
InChIKeyIUAURJFPGWWARP-STYNFMPRSA-N
XLogP0.98
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 154567854
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
CID 20900911
1-[6-[(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969858
1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20895710
1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 137337224
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 99730606
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 20900931
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 20900914

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride?
The IUPAC name of 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride (CID 154917802) is 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride is CC(=O)N1CCOc2ccc(S(=O)(=O)N3CC[C@@]4(CO)CCCN[C@@H]4C3)cc21.Cl.
What is the InChIKey of 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride?
The InChIKey is IUAURJFPGWWARP-STYNFMPRSA-N. The full InChI is InChI=1S/C19H27N3O5S.ClH/c1-14(24)22-9-10-27-17-4-3-15(11-16(17)22)28(25,26)21-8-6-19(13-23)5-2-7-20-18(19)12-21;/h3-4,11,18,20,23H,2,5-10,12-13H2,1H3;1H/t18-,19-;/m1./s1.
What are the key properties of 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride?
1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride has a molecular weight of 445.97 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 154917802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).