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

C14H20N2O — CID 81460833

IUPAC4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CNCC1N1CCOc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-11-8-15-9-13(11)16-6-7-17-14-5-3-2-4-12(14)10-16/h2-5,11,13,15H,6-10H2,1H3
InChIKeyLBWXCPYRZXIXTC-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.49
Rot. Bonds1

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

4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 81460833) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID81460833
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CNCC1N1CCOc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-11-8-15-9-13(11)16-6-7-17-14-5-3-2-4-12(14)10-16/h2-5,11,13,15H,6-10H2,1H3
InChIKeyLBWXCPYRZXIXTC-UHFFFAOYSA-N
XLogP1.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 81460833) is 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1CNCC1N1CCOc2ccccc2C1.
What is the InChIKey of 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is LBWXCPYRZXIXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-8-15-9-13(11)16-6-7-17-14-5-3-2-4-12(14)10-16/h2-5,11,13,15H,6-10H2,1H3.
What are the key properties of 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 232.33 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 81460833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).