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

C15H22N2O — CID 113296932

IUPAC4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CNCC(N2CCOc3ccccc3C2)C1
InChIInChI=1S/C15H22N2O/c1-12-8-14(10-16-9-12)17-6-7-18-15-5-3-2-4-13(15)11-17/h2-5,12,14,16H,6-11H2,1H3
InChIKeyGYQAVYHQYAPACT-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.88
Rot. Bonds1

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

4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 113296932) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID113296932
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CNCC(N2CCOc3ccccc3C2)C1
InChIInChI=1S/C15H22N2O/c1-12-8-14(10-16-9-12)17-6-7-18-15-5-3-2-4-13(15)11-17/h2-5,12,14,16H,6-11H2,1H3
InChIKeyGYQAVYHQYAPACT-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 81460833
4-piperidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 55159660
4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 82014137
4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 82759691
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopentane-1-carboxylic acid
CID 55160402
2-(azetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 62785737
3-methyl-5-(3-phenylpyrrolidin-1-yl)piperidine
CID 115373475
3-methyl-5-pyrrolidin-1-ylpiperidine
CID 79905165
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine
CID 63189467
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3,5-dimethylcyclohexan-1-ol
CID 64737650
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 113296932) is 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1CNCC(N2CCOc3ccccc3C2)C1.
What is the InChIKey of 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is GYQAVYHQYAPACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-8-14(10-16-9-12)17-6-7-18-15-5-3-2-4-13(15)11-17/h2-5,12,14,16H,6-11H2,1H3.
What are the key properties of 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 246.35 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 113296932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).