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

C21H23FN2O3 — CID 157450001

IUPAC(4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1c(F)cccc1C#CC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1
InChIInChI=1S/C21H23FN2O3/c1-14-16(3-2-4-19(14)22)6-5-15-10-24(11-15)21(26)23-8-7-20-17(12-23)9-18(25)13-27-20/h2-4,15,17,20H,7-13H2,1H3/t17-,20+/m1/s1
InChIKeyBSRMZRPQWPXFQA-XLIONFOSSA-N
MW370.42 g/mol
LogP2.22
Rot. Bonds

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

(4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157450001) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)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-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157450001
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name(4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1c(F)cccc1C#CC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1
InChIInChI=1S/C21H23FN2O3/c1-14-16(3-2-4-19(14)22)6-5-15-10-24(11-15)21(26)23-8-7-20-17(12-23)9-18(25)13-27-20/h2-4,15,17,20H,7-13H2,1H3/t17-,20+/m1/s1
InChIKeyBSRMZRPQWPXFQA-XLIONFOSSA-N
XLogP2.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.22
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-(3-fluoro-2-methylphenyl)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-(3-fluoro-2-methylphenyl)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-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157450001) is (4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)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-(3-fluoro-2-methylphenyl)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-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is Cc1c(F)cccc1C#CC1CN(C(=O)N2CC[C@@H]3OCC(=O)C[C@@H]3C2)C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is BSRMZRPQWPXFQA-XLIONFOSSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-14-16(3-2-4-19(14)22)6-5-15-10-24(11-15)21(26)23-8-7-20-17(12-23)9-18(25)13-27-20/h2-4,15,17,20H,7-13H2,1H3/t17-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 370.42 g/mol, XLogP of 2.22, 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-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157450001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).