4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C22H26N2O4 — CID 126465283

IUPAC4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cc(CN2CCOc3ccc(CN4CCOCC4)cc3C2)c2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-2-18(22-21(3-1)27-16-28-22)14-24-8-11-26-20-5-4-17(12-19(20)15-24)13-23-6-9-25-10-7-23/h1-5,12H,6-11,13-16H2
InChIKeySDNWVSCHPWPAMK-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.64
Rot. Bonds4

About 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126465283) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126465283
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cc(CN2CCOc3ccc(CN4CCOCC4)cc3C2)c2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-2-18(22-21(3-1)27-16-28-22)14-24-8-11-26-20-5-4-17(12-19(20)15-24)13-23-6-9-25-10-7-23/h1-5,12H,6-11,13-16H2
InChIKeySDNWVSCHPWPAMK-UHFFFAOYSA-N
XLogP2.64
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 25123076
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29217764
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 126466975
7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126466806
2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51120604
4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465051
4-[[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]morpholine
CID 13041711

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 126465283) is 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is c1cc(CN2CCOc3ccc(CN4CCOCC4)cc3C2)c2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SDNWVSCHPWPAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-2-18(22-21(3-1)27-16-28-22)14-24-8-11-26-20-5-4-17(12-19(20)15-24)13-23-6-9-25-10-7-23/h1-5,12H,6-11,13-16H2.
What are the key properties of 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 382.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126465283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).