4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

C19H28N2O4 — CID 74232188

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
SMILESc1cc2c(cc1CN1CCCOC(CN3CCOCC3)C1)OCCO2
InChIInChI=1S/C19H28N2O4/c1-4-21(13-16-2-3-18-19(12-16)25-11-10-24-18)15-17(23-7-1)14-20-5-8-22-9-6-20/h2-3,12,17H,1,4-11,13-15H2
InChIKeyCDEJGAHMQLFJEO-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.38
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane (PubChem CID 74232188) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
PubChem CID74232188
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
SMILESc1cc2c(cc1CN1CCCOC(CN3CCOCC3)C1)OCCO2
InChIInChI=1S/C19H28N2O4/c1-4-21(13-16-2-3-18-19(12-16)25-11-10-24-18)15-17(23-7-1)14-20-5-8-22-9-6-20/h2-3,12,17H,1,4-11,13-15H2
InChIKeyCDEJGAHMQLFJEO-UHFFFAOYSA-N
XLogP1.38
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]acetic acid
CID 66433927
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine
CID 95304496
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-pyrimidin-4-ylethyl)morpholine
CID 124989717
4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74241217
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809733
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
(2R)-4-[(3-methylimidazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 99933209
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204325
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane (CID 74232188) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane is c1cc2c(cc1CN1CCCOC(CN3CCOCC3)C1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The InChIKey is CDEJGAHMQLFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-21(13-16-2-3-18-19(12-16)25-11-10-24-18)15-17(23-7-1)14-20-5-8-22-9-6-20/h2-3,12,17H,1,4-11,13-15H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane has a molecular weight of 348.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74232188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).