1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one

C14H18N2O2 — CID 151179103

IUPAC1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESO=C1COC2CNCCC2N1Cc1ccccc1
InChIInChI=1S/C14H18N2O2/c17-14-10-18-13-8-15-7-6-12(13)16(14)9-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10H2
InChIKeyNDXILLOSFDZUCX-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.78
Rot. Bonds2

About 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one

1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 151179103) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
PubChem CID151179103
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESO=C1COC2CNCCC2N1Cc1ccccc1
InChIInChI=1S/C14H18N2O2/c17-14-10-18-13-8-15-7-6-12(13)16(14)9-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10H2
InChIKeyNDXILLOSFDZUCX-UHFFFAOYSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
(4aS,9aS)-4-benzyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134805526
1-benzyl-3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-one;hydrochloride
CID 170910040
4-benzyl-6-piperidin-4-ylmorpholin-3-one
CID 115067805
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
1-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007169
(4aR,7aR)-4-benzyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802
3-benzyl-4-pyrrolidin-3-yl-1,3-oxazolidin-2-one
CID 115064356
(4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;hydrochloride
CID 126969598
(4aR,7aR)-4-benzyl-6-(1H-pyrazol-5-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110112078
1-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007168
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one (CID 151179103) is 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one is O=C1COC2CNCCC2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is NDXILLOSFDZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14-10-18-13-8-15-7-6-12(13)16(14)9-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10H2.
What are the key properties of 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 246.31 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 151179103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).