2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

C24H27FN4O4S — CID 46235706

IUPAC2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILES[2H]C(c1c(F)cnc2ccc(OC)nc12)C(O)[C@@H]1CC[C@@H](NCc2cc3c(cn2)OCCS3)CO1
InChIInChI=1S/C24H27FN4O4S/c1-31-23-5-3-18-24(29-23)16(17(25)11-28-18)9-19(30)20-4-2-14(13-33-20)26-10-15-8-22-21(12-27-15)32-6-7-34-22/h3,5,8,11-12,14,19-20,26,30H,2,4,6-7,9-10,13H2,1H3/t14-,19?,20+/m1/s1/i9D/t9?,14-,19?,20+
InChIKeyKPBDAHXJWWWRCG-YQMQLQRJSA-N
MW487.58 g/mol
LogP2.90
Rot. Bonds7

About 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 46235706) has the molecular formula C24H27FN4O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Name2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID46235706
Molecular FormulaC24H27FN4O4S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILES[2H]C(c1c(F)cnc2ccc(OC)nc12)C(O)[C@@H]1CC[C@@H](NCc2cc3c(cn2)OCCS3)CO1
InChIInChI=1S/C24H27FN4O4S/c1-31-23-5-3-18-24(29-23)16(17(25)11-28-18)9-19(30)20-4-2-14(13-33-20)26-10-15-8-22-21(12-27-15)32-6-7-34-22/h3,5,8,11-12,14,19-20,26,30H,2,4,6-7,9-10,13H2,1H3/t14-,19?,20+/m1/s1/i9D/t9?,14-,19?,20+
InChIKeyKPBDAHXJWWWRCG-YQMQLQRJSA-N
XLogP2.90
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-2,2-dideuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 88545619
4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one
CID 66740981
(1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 164628477
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
CID 10097081
tert-butyl N-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-[5-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]oxan-2-yl]ethyl]carbamate
CID 67365947
(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
N-[(3,4-difluorophenyl)methyl]-2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503160
(3S)-3-[[4-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634200
(1R)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 10297708
1-(3-bromo-6-methoxy-1,5-naphthyridin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol;dihydrochloride
CID 10031539
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
(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146550035

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 46235706) is 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.
What is the SMILES notation for 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is [2H]C(c1c(F)cnc2ccc(OC)nc12)C(O)[C@@H]1CC[C@@H](NCc2cc3c(cn2)OCCS3)CO1.
What is the InChIKey of 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is KPBDAHXJWWWRCG-YQMQLQRJSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-31-23-5-3-18-24(29-23)16(17(25)11-28-18)9-19(30)20-4-2-14(13-33-20)26-10-15-8-22-21(12-27-15)32-6-7-34-22/h3,5,8,11-12,14,19-20,26,30H,2,4,6-7,9-10,13H2,1H3/t14-,19?,20+/m1/s1/i9D/t9?,14-,19?,20+.
What are the key properties of 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 487.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 46235706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).