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

C21H22F2N2O3 — CID 158812479

IUPAC(4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]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#Cc4ccccc4C(F)F)C3)C[C@H]2C1
InChIInChI=1S/C21H22F2N2O3/c22-20(23)18-4-2-1-3-15(18)6-5-14-10-25(11-14)21(27)24-8-7-19-16(12-24)9-17(26)13-28-19/h1-4,14,16,19-20H,7-13H2/t16-,19+/m1/s1
InChIKeyIUWADUSQUCGEEO-APWZRJJASA-N
MW388.41 g/mol
LogP2.71
Rot. Bonds1

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

(4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158812479) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]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-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158812479
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name(4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]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#Cc4ccccc4C(F)F)C3)C[C@H]2C1
InChIInChI=1S/C21H22F2N2O3/c22-20(23)18-4-2-1-3-15(18)6-5-14-10-25(11-14)21(27)24-8-7-19-16(12-24)9-17(26)13-28-19/h1-4,14,16,19-20H,7-13H2/t16-,19+/m1/s1
InChIKeyIUWADUSQUCGEEO-APWZRJJASA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.71
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-(difluoromethyl)phenyl]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-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158812479) is (4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]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-(difluoromethyl)phenyl]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-(difluoromethyl)phenyl]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#Cc4ccccc4C(F)F)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is IUWADUSQUCGEEO-APWZRJJASA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-20(23)18-4-2-1-3-15(18)6-5-14-10-25(11-14)21(27)24-8-7-19-16(12-24)9-17(26)13-28-19/h1-4,14,16,19-20H,7-13H2/t16-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 388.41 g/mol, XLogP of 2.71, 1 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-(difluoromethyl)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158812479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).