(4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

C19H21F2N3OS — CID 67217025

IUPAC(4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
SMILESCN1C(N)SC[C@@H]2CCOC[C@@]21c1cc(-c2cccnc2F)ccc1F
InChIInChI=1S/C19H21F2N3OS/c1-24-18(22)26-10-13-6-8-25-11-19(13,24)15-9-12(4-5-16(15)20)14-3-2-7-23-17(14)21/h2-5,7,9,13,18H,6,8,10-11,22H2,1H3/t13-,18?,19-/m0/s1
InChIKeyHLZVTANOIWJENH-IMWIMMFESA-N
MW377.46 g/mol
LogP3.18
Rot. Bonds2

About (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

(4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 67217025) has the molecular formula C19H21F2N3OS and a molecular weight of 377.46 g/mol. Its IUPAC name is (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID67217025
Molecular FormulaC19H21F2N3OS
Molecular Weight377.46 g/mol
Exact Mass377.14
IUPAC Name(4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
SMILESCN1C(N)SC[C@@H]2CCOC[C@@]21c1cc(-c2cccnc2F)ccc1F
InChIInChI=1S/C19H21F2N3OS/c1-24-18(22)26-10-13-6-8-25-11-19(13,24)15-9-12(4-5-16(15)20)14-3-2-7-23-17(14)21/h2-5,7,9,13,18H,6,8,10-11,22H2,1H3/t13-,18?,19-/m0/s1
InChIKeyHLZVTANOIWJENH-IMWIMMFESA-N
XLogP3.18
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine (CID 67217025) is (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine is CN1C(N)SC[C@@H]2CCOC[C@@]21c1cc(-c2cccnc2F)ccc1F.
What is the InChIKey of (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is HLZVTANOIWJENH-IMWIMMFESA-N. The full InChI is InChI=1S/C19H21F2N3OS/c1-24-18(22)26-10-13-6-8-25-11-19(13,24)15-9-12(4-5-16(15)20)14-3-2-7-23-17(14)21/h2-5,7,9,13,18H,6,8,10-11,22H2,1H3/t13-,18?,19-/m0/s1.
What are the key properties of (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 377.46 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-2,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 67217025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).