4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C15H22N2O — CID 82014137

IUPAC4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1(C)CC(N2CCOc3ccccc3C2)CN1
InChIInChI=1S/C15H22N2O/c1-15(2)9-13(10-16-15)17-7-8-18-14-6-4-3-5-12(14)11-17/h3-6,13,16H,7-11H2,1-2H3
InChIKeyJOEBVBJUXUAZFC-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.02
Rot. Bonds1

About 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 82014137) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID82014137
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1(C)CC(N2CCOc3ccccc3C2)CN1
InChIInChI=1S/C15H22N2O/c1-15(2)9-13(10-16-15)17-7-8-18-14-6-4-3-5-12(14)11-17/h3-6,13,16H,7-11H2,1-2H3
InChIKeyJOEBVBJUXUAZFC-UHFFFAOYSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 82014137) is 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1(C)CC(N2CCOc3ccccc3C2)CN1.
What is the InChIKey of 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JOEBVBJUXUAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2)9-13(10-16-15)17-7-8-18-14-6-4-3-5-12(14)11-17/h3-6,13,16H,7-11H2,1-2H3.
What are the key properties of 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 246.35 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 82014137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).