(4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C20H20F2N2O3 — CID 158201534

IUPAC(4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C#Cc4c(F)cccc4F)C3)C[C@H]2C1
InChIInChI=1S/C20H20F2N2O3/c21-17-2-1-3-18(22)16(17)5-4-13-9-24(10-13)20(26)23-7-6-19-14(11-23)8-15(25)12-27-19/h1-3,13-14,19H,6-12H2/t14-,19+/m1/s1
InChIKeyGAZOAZDJXRNWAT-KUHUBIRLSA-N
MW374.39 g/mol
LogP2.05
Rot. Bonds

About (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158201534) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158201534
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(C#Cc4c(F)cccc4F)C3)C[C@H]2C1
InChIInChI=1S/C20H20F2N2O3/c21-17-2-1-3-18(22)16(17)5-4-13-9-24(10-13)20(26)23-7-6-19-14(11-23)8-15(25)12-27-19/h1-3,13-14,19H,6-12H2/t14-,19+/m1/s1
InChIKeyGAZOAZDJXRNWAT-KUHUBIRLSA-N
XLogP2.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158201534) is (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(C#Cc4c(F)cccc4F)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is GAZOAZDJXRNWAT-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-17-2-1-3-18(22)16(17)5-4-13-9-24(10-13)20(26)23-7-6-19-14(11-23)8-15(25)12-27-19/h1-3,13-14,19H,6-12H2/t14-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 374.39 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[2-(2,6-difluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158201534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).