2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione

C20H24N2O4 — CID 55806517

IUPAC2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N1CCOC3CCCCC31)C2=O
InChIInChI=1S/C20H24N2O4/c1-13-6-7-14-15(12-13)20(25)22(19(14)24)9-8-18(23)21-10-11-26-17-5-3-2-4-16(17)21/h6-7,12,16-17H,2-5,8-11H2,1H3
InChIKeyJDRKRIKJERUQBI-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.15
Rot. Bonds3

About 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione

2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione (PubChem CID 55806517) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione
PubChem CID55806517
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N1CCOC3CCCCC31)C2=O
InChIInChI=1S/C20H24N2O4/c1-13-6-7-14-15(12-13)20(25)22(19(14)24)9-8-18(23)21-10-11-26-17-5-3-2-4-16(17)21/h6-7,12,16-17H,2-5,8-11H2,1H3
InChIKeyJDRKRIKJERUQBI-UHFFFAOYSA-N
XLogP2.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione with MolForge

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Related Compounds

5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239
2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione
CID 64911474
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
N-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819223
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
N-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819222
4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 56798563
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816551
5-methyl-2-(2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 23733624
2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide
CID 55376897

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione (CID 55806517) is 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CCC(=O)N1CCOC3CCCCC31)C2=O.
What is the InChIKey of 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione?
The InChIKey is JDRKRIKJERUQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-6-7-14-15(12-13)20(25)22(19(14)24)9-8-18(23)21-10-11-26-17-5-3-2-4-16(17)21/h6-7,12,16-17H,2-5,8-11H2,1H3.
What are the key properties of 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione?
2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione has a molecular weight of 356.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 55806517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).