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

C21H27FN2O3 — CID 157235021

IUPAC(4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1ccc(CCC2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)C2)c(F)c1
InChIInChI=1S/C21H27FN2O3/c1-14-2-4-16(19(22)8-14)5-3-15-10-24(11-15)21(26)23-7-6-20-17(12-23)9-18(25)13-27-20/h2,4,8,15,17,20H,3,5-7,9-13H2,1H3/t17-,20+/m1/s1
InChIKeyAUNNMVYGJWMQKS-XLIONFOSSA-N
MW374.46 g/mol
LogP2.80
Rot. Bonds3

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

(4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157235021) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]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-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157235021
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name(4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1ccc(CCC2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)C2)c(F)c1
InChIInChI=1S/C21H27FN2O3/c1-14-2-4-16(19(22)8-14)5-3-15-10-24(11-15)21(26)23-7-6-20-17(12-23)9-18(25)13-27-20/h2,4,8,15,17,20H,3,5-7,9-13H2,1H3/t17-,20+/m1/s1
InChIKeyAUNNMVYGJWMQKS-XLIONFOSSA-N
XLogP2.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]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-(2-fluoro-4-methylphenyl)ethyl]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-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157235021) is (4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]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-fluoro-4-methylphenyl)ethyl]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-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is Cc1ccc(CCC2CN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)C2)c(F)c1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is AUNNMVYGJWMQKS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-14-2-4-16(19(22)8-14)5-3-15-10-24(11-15)21(26)23-7-6-20-17(12-23)9-18(25)13-27-20/h2,4,8,15,17,20H,3,5-7,9-13H2,1H3/t17-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 374.46 g/mol, XLogP of 2.80, 3 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-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157235021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).