3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one

C18H20N2O4 — CID 95977327

IUPAC3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H20N2O4/c21-17-12(7-8-13(19-17)15-6-3-10-23-15)18(22)20-9-11-24-16-5-2-1-4-14(16)20/h3,6-8,10,14,16H,1-2,4-5,9,11H2,(H,19,21)/t14-,16-/m0/s1
InChIKeyWLOQLNLIPCRIIH-HOCLYGCPSA-N
MW328.37 g/mol
LogP2.42
Rot. Bonds2

About 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one

3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one (PubChem CID 95977327) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
PubChem CID95977327
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H20N2O4/c21-17-12(7-8-13(19-17)15-6-3-10-23-15)18(22)20-9-11-24-16-5-2-1-4-14(16)20/h3,6-8,10,14,16H,1-2,4-5,9,11H2,(H,19,21)/t14-,16-/m0/s1
InChIKeyWLOQLNLIPCRIIH-HOCLYGCPSA-N
XLogP2.42
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one with MolForge

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Related Compounds

3-[2-(aminomethyl)piperidine-1-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one;hydrochloride
CID 119466891
3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
CID 95977450
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
CID 119410087
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-1H-quinolin-2-one
CID 71940629
6-(furan-2-yl)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95337509
3-[(2R)-2-(2-fluorophenyl)morpholine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
CID 95174394
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one
CID 95967541
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
6-(furan-2-yl)-3-[3-(methylaminomethyl)piperidine-1-carbonyl]-1H-pyridin-2-one;hydrochloride
CID 119395633
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
N-[2-(cycloheptylamino)ethyl]-6-(furan-2-yl)-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 119619648
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one (CID 95977327) is 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one is O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one?
The InChIKey is WLOQLNLIPCRIIH-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-17-12(7-8-13(19-17)15-6-3-10-23-15)18(22)20-9-11-24-16-5-2-1-4-14(16)20/h3,6-8,10,14,16H,1-2,4-5,9,11H2,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one?
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one has a molecular weight of 328.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 95977327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).