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

C18H20N2O3 — CID 95580359

IUPAC3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H20N2O3/c21-17-13-6-2-1-5-12(13)11-14(19-17)18(22)20-9-10-23-16-8-4-3-7-15(16)20/h1-2,5-6,11,15-16H,3-4,7-10H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyKGPGGCOYDPWDME-HOTGVXAUSA-N
MW312.37 g/mol
LogP2.31
Rot. Bonds1

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

3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one (PubChem CID 95580359) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
PubChem CID95580359
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H20N2O3/c21-17-13-6-2-1-5-12(13)11-14(19-17)18(22)20-9-10-23-16-8-4-3-7-15(16)20/h1-2,5-6,11,15-16H,3-4,7-10H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyKGPGGCOYDPWDME-HOTGVXAUSA-N
XLogP2.31
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-1H-quinolin-2-one
CID 71940629
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 95580375
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115003
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone
CID 56819225
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
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone
CID 94613444
(2S,3aS,7aR)-1-(1-oxo-2H-isoquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118034
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 94103454
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone
CID 94643496

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]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one (CID 95580359) is 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-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]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)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]-2H-isoquinolin-1-one?
The InChIKey is KGPGGCOYDPWDME-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17-13-6-2-1-5-12(13)11-14(19-17)18(22)20-9-10-23-16-8-4-3-7-15(16)20/h1-2,5-6,11,15-16H,3-4,7-10H2,(H,19,21)/t15-,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]-2H-isoquinolin-1-one?
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 312.37 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2H-isoquinolin-1-one is sourced from PubChem (CID 95580359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).