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

C20H20ClFN2O3 — CID 158723809

IUPAC(4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)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#Cc4ccc(Cl)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C20H20ClFN2O3/c21-16-4-3-14(18(22)8-16)2-1-13-9-24(10-13)20(26)23-6-5-19-15(11-23)7-17(25)12-27-19/h3-4,8,13,15,19H,5-7,9-12H2/t15-,19+/m1/s1
InChIKeyIKFZJNXZGSMUCK-BEFAXECRSA-N
MW390.84 g/mol
LogP2.56
Rot. Bonds

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

(4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158723809) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158723809
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name(4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)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#Cc4ccc(Cl)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C20H20ClFN2O3/c21-16-4-3-14(18(22)8-16)2-1-13-9-24(10-13)20(26)23-6-5-19-15(11-23)7-17(25)12-27-19/h3-4,8,13,15,19H,5-7,9-12H2/t15-,19+/m1/s1
InChIKeyIKFZJNXZGSMUCK-BEFAXECRSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158723809) is (4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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#Cc4ccc(Cl)cc4F)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is IKFZJNXZGSMUCK-BEFAXECRSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c21-16-4-3-14(18(22)8-16)2-1-13-9-24(10-13)20(26)23-6-5-19-15(11-23)7-17(25)12-27-19/h3-4,8,13,15,19H,5-7,9-12H2/t15-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-(4-chloro-2-fluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 390.84 g/mol, XLogP of 2.56, 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-(4-chloro-2-fluorophenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158723809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).