(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C21H24N2O6 — CID 171908720

IUPAC(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CC[C@H]4OCC(=O)N[C@H]4C3)c12
InChIInChI=1S/C21H24N2O6/c1-3-13-8-20(26)29-17-7-12(2)6-16(21(13)17)28-11-19(25)23-5-4-15-14(9-23)22-18(24)10-27-15/h6-8,14-15H,3-5,9-11H2,1-2H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyIRUGHSRXWPYHJS-LSDHHAIUSA-N
MW400.43 g/mol
LogP1.16
Rot. Bonds4

About (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 171908720) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID171908720
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CC[C@H]4OCC(=O)N[C@H]4C3)c12
InChIInChI=1S/C21H24N2O6/c1-3-13-8-20(26)29-17-7-12(2)6-16(21(13)17)28-11-19(25)23-5-4-15-14(9-23)22-18(24)10-27-15/h6-8,14-15H,3-5,9-11H2,1-2H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyIRUGHSRXWPYHJS-LSDHHAIUSA-N
XLogP1.16
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-5-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171914201
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
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4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332
4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 171386833
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
CID 99796950
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171910084
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]acetamide
CID 171914586

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 171908720) is (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CC[C@H]4OCC(=O)N[C@H]4C3)c12.
What is the InChIKey of (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is IRUGHSRXWPYHJS-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-3-13-8-20(26)29-17-7-12(2)6-16(21(13)17)28-11-19(25)23-5-4-15-14(9-23)22-18(24)10-27-15/h6-8,14-15H,3-5,9-11H2,1-2H3,(H,22,24)/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 400.43 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 171908720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).