(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C15H18FN3O4S — CID 58406001

IUPAC(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc([N+](=O)[O-])ccc2F)CO1
InChIInChI=1S/C15H18FN3O4S/c1-22-6-11-4-9-7-24-14(17)18-15(9,8-23-11)12-5-10(19(20)21)2-3-13(12)16/h2-3,5,9,11H,4,6-8H2,1H3,(H2,17,18)/t9-,11+,15-/m0/s1
InChIKeyKFBQBXOWYUKXCF-ISOBSLSZSA-N
MW355.39 g/mol
LogP2.04
Rot. Bonds4

About (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 58406001) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID58406001
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc([N+](=O)[O-])ccc2F)CO1
InChIInChI=1S/C15H18FN3O4S/c1-22-6-11-4-9-7-24-14(17)18-15(9,8-23-11)12-5-10(19(20)21)2-3-13(12)16/h2-3,5,9,11H,4,6-8H2,1H3,(H2,17,18)/t9-,11+,15-/m0/s1
InChIKeyKFBQBXOWYUKXCF-ISOBSLSZSA-N
XLogP2.04
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Related Compounds

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 73507384
(4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71268762
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71268769
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406128
US10889595, Example 7
CID 141510882
(4aS,5R,7aS)-7a-(2-fluoro-5-nitrophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57827755
tert-butyl [(4aR,6R,8aS)-8a-(5-nitro-2-fluorophenyl)-6-fluoromethyl-4,4a,5,6,8,8a-hexahydro-7-oxa-3-thia-1-azanaphthalen-2-yl]carbamate
CID 57475688
tert-butyl N-[(4aS,5R,7aS)-5-ethyl-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827134
tert-butyl N-[(4aS,5S,8aS)-5-(fluoromethyl)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827165
(4aS,5R,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 57827183
tert-butyl N-[(4aS,8aS)-8a-(2-fluoro-5-nitrophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827212
tert-butyl N-[(4aS,7aS)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827278

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 58406001) is (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc([N+](=O)[O-])ccc2F)CO1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is KFBQBXOWYUKXCF-ISOBSLSZSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-22-6-11-4-9-7-24-14(17)18-15(9,8-23-11)12-5-10(19(20)21)2-3-13(12)16/h2-3,5,9,11H,4,6-8H2,1H3,(H2,17,18)/t9-,11+,15-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 355.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 58406001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).