(4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one

C16H21NO2 — CID 10038190

IUPAC(4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
SMILESCC[C@@]12CCCCN1[C@H](c1ccccc1)COC2=O
InChIInChI=1S/C16H21NO2/c1-2-16-10-6-7-11-17(16)14(12-19-15(16)18)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyKDTLKBQGNKITGO-HOCLYGCPSA-N
MW259.35 g/mol
LogP2.92
Rot. Bonds2

About (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one

(4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one (PubChem CID 10038190) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
PubChem CID10038190
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
SMILESCC[C@@]12CCCCN1[C@H](c1ccccc1)COC2=O
InChIInChI=1S/C16H21NO2/c1-2-16-10-6-7-11-17(16)14(12-19-15(16)18)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyKDTLKBQGNKITGO-HOCLYGCPSA-N
XLogP2.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
CID 10064690
(3S,8aR)-8a-methyl-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 10512968
(3S,7aS)-3,7a-diphenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
CID 101053645
(2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium
CID 173023376
(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one
CID 102012783
(4R,8aR)-4,8a-diphenyl-3,4,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,6-dione
CID 102505304
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
4-phenyl-3-prop-2-ynyl-1,3-oxazolidin-2-one
CID 73115367
4-ethyl-3-phenyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2905137
3-phenyl-7a-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
CID 101081693
(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10777688
(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
CID 10729053

Frequently Asked Questions

What is the IUPAC name of (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one (CID 10038190) is (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one is CC[C@@]12CCCCN1[C@H](c1ccccc1)COC2=O.
What is the InChIKey of (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
The InChIKey is KDTLKBQGNKITGO-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-16-10-6-7-11-17(16)14(12-19-15(16)18)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one?
(4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 10038190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).