4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C22H26N2O3 — CID 58495003

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(Cc1cccc4c1OCCO4)CCO3)CCNCC2
InChIInChI=1S/C22H26N2O3/c1-15-18-6-8-23-7-5-16(18)13-20-21(15)24(9-10-25-20)14-17-3-2-4-19-22(17)27-12-11-26-19/h2-4,13,23H,5-12,14H2,1H3
InChIKeyZLAALXQYOBKVDL-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.85
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 58495003) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID58495003
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(Cc1cccc4c1OCCO4)CCO3)CCNCC2
InChIInChI=1S/C22H26N2O3/c1-15-18-6-8-23-7-5-16(18)13-20-21(15)24(9-10-25-20)14-17-3-2-4-19-22(17)27-12-11-26-19/h2-4,13,23H,5-12,14H2,1H3
InChIKeyZLAALXQYOBKVDL-UHFFFAOYSA-N
XLogP2.85
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine 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

4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58494796
4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane
CID 158399783
5-methyl-4-(2-phenoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58495056
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58495079
(E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 162315615
4-[(1-ethylcyclopropyl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 71202950
4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 126703645
4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58494682
(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 162304843
5-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 53379932
5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 53379749
4-(2-ethoxyethyl)-5-ethyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58495277

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 58495003) is 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is Cc1c2c(cc3c1N(Cc1cccc4c1OCCO4)CCO3)CCNCC2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is ZLAALXQYOBKVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-18-6-8-23-7-5-16(18)13-20-21(15)24(9-10-25-20)14-17-3-2-4-19-22(17)27-12-11-26-19/h2-4,13,23H,5-12,14H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 366.46 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 58495003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).