4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C20H23N3O3 — CID 74588363

IUPAC4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(CC1CNNC1c1ccc3c(c1)OCO3)CCO2
InChIInChI=1S/C20H23N3O3/c1-2-4-17-15(3-1)11-23(7-8-24-17)12-16-10-21-22-20(16)14-5-6-18-19(9-14)26-13-25-18/h1-6,9,16,20-22H,7-8,10-13H2
InChIKeyKUDQGYAQHDATKV-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.08
Rot. Bonds3

About 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 74588363) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID74588363
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(CC1CNNC1c1ccc3c(c1)OCO3)CCO2
InChIInChI=1S/C20H23N3O3/c1-2-4-17-15(3-1)11-23(7-8-24-17)12-16-10-21-22-20(16)14-5-6-18-19(9-14)26-13-25-18/h1-6,9,16,20-22H,7-8,10-13H2
InChIKeyKUDQGYAQHDATKV-UHFFFAOYSA-N
XLogP2.08
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 74807499
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 52986589
5-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 75100563
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexan-1-ol
CID 63192865
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
CID 78356817
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 52991221
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
CID 52986592
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
CID 52991223
4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 102819521
2-[1-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazole
CID 74790752
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine
CID 74416124
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethylcyclopentan-1-amine
CID 63193082

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 74588363) is 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc2c(c1)CN(CC1CNNC1c1ccc3c(c1)OCO3)CCO2.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KUDQGYAQHDATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-4-17-15(3-1)11-23(7-8-24-17)12-16-10-21-22-20(16)14-5-6-18-19(9-14)26-13-25-18/h1-6,9,16,20-22H,7-8,10-13H2.
What are the key properties of 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 353.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 74588363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).