[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride

C27H30ClFN4O6S — CID 140651004

IUPAC[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride
SMILESCOc1ccc2ncc(F)c(CC(O)C34CCC([NH2+]Cc5ccc6c(c5)NC(=O)CS6(=O)=O)(CC3)CO4)c2n1.[Cl-]
InChIInChI=1S/C27H29FN4O6S.ClH/c1-37-24-5-3-19-25(32-24)17(18(28)13-29-19)11-22(33)27-8-6-26(7-9-27,15-38-27)30-12-16-2-4-21-20(10-16)31-23(34)14-39(21,35)36;/h2-5,10,13,22,30,33H,6-9,11-12,14-15H2,1H3,(H,31,34);1H
InChIKeyNRWZRNYHOCZLGD-UHFFFAOYSA-N
MW593.08 g/mol
LogP-1.74
Rot. Bonds7

About [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride

[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride (PubChem CID 140651004) has the molecular formula C27H30ClFN4O6S and a molecular weight of 593.08 g/mol. Its IUPAC name is [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride.

Molecular Properties

Compound Name[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride
PubChem CID140651004
Molecular FormulaC27H30ClFN4O6S
Molecular Weight593.08 g/mol
Exact Mass592.16
IUPAC Name[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride
SMILESCOc1ccc2ncc(F)c(CC(O)C34CCC([NH2+]Cc5ccc6c(c5)NC(=O)CS6(=O)=O)(CC3)CO4)c2n1.[Cl-]
InChIInChI=1S/C27H29FN4O6S.ClH/c1-37-24-5-3-19-25(32-24)17(18(28)13-29-19)11-22(33)27-8-6-26(7-9-27,15-38-27)30-12-16-2-4-21-20(10-16)31-23(34)14-39(21,35)36;/h2-5,10,13,22,30,33H,6-9,11-12,14-15H2,1H3,(H,31,34);1H
InChIKeyNRWZRNYHOCZLGD-UHFFFAOYSA-N
XLogP-1.74
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.08
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-methoxyethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71151201
4-[2-hydroxy-2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 71152648
4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 71152646
3-fluoro-N-[1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzamide
CID 90362967
(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 71181100
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium
CID 144500179
[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxypropyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71152833
5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one
CID 71152951
1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane
CID 159718304
3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1H-quinolin-2-one
CID 144500181
7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71181495
6-fluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one
CID 71153126

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride?
The IUPAC name of [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride (CID 140651004) is [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride.
What is the SMILES notation for [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride?
The canonical SMILES for [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride is COc1ccc2ncc(F)c(CC(O)C34CCC([NH2+]Cc5ccc6c(c5)NC(=O)CS6(=O)=O)(CC3)CO4)c2n1.[Cl-].
What is the InChIKey of [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride?
The InChIKey is NRWZRNYHOCZLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O6S.ClH/c1-37-24-5-3-19-25(32-24)17(18(28)13-29-19)11-22(33)27-8-6-26(7-9-27,15-38-27)30-12-16-2-4-21-20(10-16)31-23(34)14-39(21,35)36;/h2-5,10,13,22,30,33H,6-9,11-12,14-15H2,1H3,(H,31,34);1H.
What are the key properties of [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride?
[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride has a molecular weight of 593.08 g/mol, XLogP of -1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-[(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)methyl]azanium chloride is sourced from PubChem (CID 140651004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).