N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide

C20H27FN2O2 — CID 97379842

IUPACN-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)N[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C20H27FN2O2/c21-17-7-5-15(6-8-17)11-23-12-16-2-1-9-25-20(16)18(13-23)22-19(24)10-14-3-4-14/h5-8,14,16,18,20H,1-4,9-13H2,(H,22,24)/t16-,18+,20-/m0/s1
InChIKeySJJFLMXTIIGRQK-HQRMLTQVSA-N
MW346.45 g/mol
LogP2.72
Rot. Bonds5

About N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide

N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (PubChem CID 97379842) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
PubChem CID97379842
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC NameN-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)N[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C20H27FN2O2/c21-17-7-5-15(6-8-17)11-23-12-16-2-1-9-25-20(16)18(13-23)22-19(24)10-14-3-4-14/h5-8,14,16,18,20H,1-4,9-13H2,(H,22,24)/t16-,18+,20-/m0/s1
InChIKeySJJFLMXTIIGRQK-HQRMLTQVSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The IUPAC name of N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (CID 97379842) is N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The canonical SMILES for N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide is O=C(CC1CC1)N[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The InChIKey is SJJFLMXTIIGRQK-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-17-7-5-15(6-8-17)11-23-12-16-2-1-9-25-20(16)18(13-23)22-19(24)10-14-3-4-14/h5-8,14,16,18,20H,1-4,9-13H2,(H,22,24)/t16-,18+,20-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide has a molecular weight of 346.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 97379842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).