2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one

C19H22N2O3 — CID 124739149

IUPAC2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H22N2O3/c22-18(21-11-12-24-17-8-4-3-7-16(17)21)13-20-10-9-14-5-1-2-6-15(14)19(20)23/h1-2,5-6,9-10,16-17H,3-4,7-8,11-13H2/t16-,17-/m1/s1
InChIKeySCONXGJWPAEMFL-IAGOWNOFSA-N
MW326.40 g/mol
LogP2.17
Rot. Bonds2

About 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one

2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one (PubChem CID 124739149) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
PubChem CID124739149
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
SMILESO=C(Cn1ccc2ccccc2c1=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H22N2O3/c22-18(21-11-12-24-17-8-4-3-7-16(17)21)13-20-10-9-14-5-1-2-6-15(14)19(20)23/h1-2,5-6,9-10,16-17H,3-4,7-8,11-13H2/t16-,17-/m1/s1
InChIKeySCONXGJWPAEMFL-IAGOWNOFSA-N
XLogP2.17
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one with MolForge

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Related Compounds

2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 95573610
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
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one
CID 97269389
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 94487425
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
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
[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
N-methyl-N-(oxan-2-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 72938624
4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 94799599
N-benzyl-2-(1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 72851148
N-cycloheptyl-2-(1-oxoisoquinolin-2-yl)acetamide
CID 22334244
2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
CID 97276536

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one?
The IUPAC name of 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) is 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one is O=C(Cn1ccc2ccccc2c1=O)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one?
The InChIKey is SCONXGJWPAEMFL-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-18(21-11-12-24-17-8-4-3-7-16(17)21)13-20-10-9-14-5-1-2-6-15(14)19(20)23/h1-2,5-6,9-10,16-17H,3-4,7-8,11-13H2/t16-,17-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one?
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one has a molecular weight of 326.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one is sourced from PubChem (CID 124739149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).