[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate

C20H22N2O5 — CID 97017507

IUPAC[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESO=C(OCC(=O)N1CCO[C@H]2CCCC[C@H]21)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H22N2O5/c23-18(22-9-10-26-17-8-4-3-7-16(17)22)12-27-20(25)15-11-13-5-1-2-6-14(13)19(24)21-15/h1-2,5-6,11,16-17H,3-4,7-10,12H2,(H,21,24)/t16-,17+/m1/s1
InChIKeyOFHVUFZNULEADJ-SJORKVTESA-N
MW370.41 g/mol
LogP1.85
Rot. Bonds3

About [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate

[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 97017507) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID97017507
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESO=C(OCC(=O)N1CCO[C@H]2CCCC[C@H]21)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H22N2O5/c23-18(22-9-10-26-17-8-4-3-7-16(17)22)12-27-20(25)15-11-13-5-1-2-6-14(13)19(24)21-15/h1-2,5-6,11,16-17H,3-4,7-10,12H2,(H,21,24)/t16-,17+/m1/s1
InChIKeyOFHVUFZNULEADJ-SJORKVTESA-N
XLogP1.85
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-1H-quinolin-2-one
CID 56817964
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 95347592
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-1H-quinolin-2-one
CID 71940629
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504437
N-[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 95172722
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
CID 94103215
[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 91647362
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate (CID 97017507) is [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate is O=C(OCC(=O)N1CCO[C@H]2CCCC[C@H]21)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is OFHVUFZNULEADJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H22N2O5/c23-18(22-9-10-26-17-8-4-3-7-16(17)22)12-27-20(25)15-11-13-5-1-2-6-14(13)19(24)21-15/h1-2,5-6,11,16-17H,3-4,7-10,12H2,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 97017507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).