(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C18H17F2N3OS — CID 70227755

IUPAC(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)COCCC2CS1
InChIInChI=1S/C18H17F2N3OS/c19-15-4-3-11(13-2-1-6-22-16(13)20)8-14(15)18-10-24-7-5-12(18)9-25-17(21)23-18/h1-4,6,8,12H,5,7,9-10H2,(H2,21,23)/t12?,18-/m0/s1
InChIKeyINIYKGOQPRPKQX-ZJFPTPTDSA-N
MW361.42 g/mol
LogP3.32
Rot. Bonds2

About (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 70227755) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID70227755
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)COCCC2CS1
InChIInChI=1S/C18H17F2N3OS/c19-15-4-3-11(13-2-1-6-22-16(13)20)8-14(15)18-10-24-7-5-12(18)9-25-17(21)23-18/h1-4,6,8,12H,5,7,9-10H2,(H2,21,23)/t12?,18-/m0/s1
InChIKeyINIYKGOQPRPKQX-ZJFPTPTDSA-N
XLogP3.32
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.32
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 (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 70227755) is (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)COCCC2CS1.
What is the InChIKey of (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is INIYKGOQPRPKQX-ZJFPTPTDSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c19-15-4-3-11(13-2-1-6-22-16(13)20)8-14(15)18-10-24-7-5-12(18)9-25-17(21)23-18/h1-4,6,8,12H,5,7,9-10H2,(H2,21,23)/t12?,18-/m0/s1.
What are the key properties of (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 361.42 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 70227755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).