(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C19H26F2N2O2 — CID 59757761

IUPAC(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)NC)[C@@H]2C1
InChIInChI=1S/C19H26F2N2O2/c1-3-4-12-5-6-23-17(10-12)18(25-19(23)24)16(22-2)9-13-7-14(20)11-15(21)8-13/h7-8,11-12,16-18,22H,3-6,9-10H2,1-2H3/t12?,16-,17-,18-/m0/s1
InChIKeyCXZPNZFEMVSXGF-OVIUBPSUSA-N
MW352.43 g/mol
LogP3.49
Rot. Bonds6

About (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 59757761) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID59757761
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)NC)[C@@H]2C1
InChIInChI=1S/C19H26F2N2O2/c1-3-4-12-5-6-23-17(10-12)18(25-19(23)24)16(22-2)9-13-7-14(20)11-15(21)8-13/h7-8,11-12,16-18,22H,3-6,9-10H2,1-2H3/t12?,16-,17-,18-/m0/s1
InChIKeyCXZPNZFEMVSXGF-OVIUBPSUSA-N
XLogP3.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 59757761) is (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)NC)[C@@H]2C1.
What is the InChIKey of (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is CXZPNZFEMVSXGF-OVIUBPSUSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-3-4-12-5-6-23-17(10-12)18(25-19(23)24)16(22-2)9-13-7-14(20)11-15(21)8-13/h7-8,11-12,16-18,22H,3-6,9-10H2,1-2H3/t12?,16-,17-,18-/m0/s1.
What are the key properties of (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 352.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 59757761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).