(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C22H29FN2O5 — CID 159095971

IUPAC(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCOc1ccc(OCC2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c(F)c1
InChIInChI=1S/C22H29FN2O5/c1-28-18-2-3-21(19(23)11-18)29-13-15-4-7-24(8-5-15)22(27)25-9-6-20-16(12-25)10-17(26)14-30-20/h2-3,11,15-16,20H,4-10,12-14H2,1H3/t16-,20+/m1/s1
InChIKeyKCRCHCQKNLYLOP-UZLBHIALSA-N
MW420.48 g/mol
LogP2.72
Rot. Bonds4

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

(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 159095971) has the molecular formula C22H29FN2O5 and a molecular weight of 420.48 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID159095971
Molecular FormulaC22H29FN2O5
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCOc1ccc(OCC2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c(F)c1
InChIInChI=1S/C22H29FN2O5/c1-28-18-2-3-21(19(23)11-18)29-13-15-4-7-24(8-5-15)22(27)25-9-6-20-16(12-25)10-17(26)14-30-20/h2-3,11,15-16,20H,4-10,12-14H2,1H3/t16-,20+/m1/s1
InChIKeyKCRCHCQKNLYLOP-UZLBHIALSA-N
XLogP2.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-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-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 159095971) is (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is COc1ccc(OCC2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c(F)c1.
What is the InChIKey of (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is KCRCHCQKNLYLOP-UZLBHIALSA-N. The full InChI is InChI=1S/C22H29FN2O5/c1-28-18-2-3-21(19(23)11-18)29-13-15-4-7-24(8-5-15)22(27)25-9-6-20-16(12-25)10-17(26)14-30-20/h2-3,11,15-16,20H,4-10,12-14H2,1H3/t16-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 420.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 159095971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).