3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one

C15H20N2O2 — CID 142020551

IUPAC3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one
SMILESCN1CCC(N2CCc3ccccc3OC2=O)CC1
InChIInChI=1S/C15H20N2O2/c1-16-9-7-13(8-10-16)17-11-6-12-4-2-3-5-14(12)19-15(17)18/h2-5,13H,6-11H2,1H3
InChIKeyCJXGALWDLJWMEC-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.14
Rot. Bonds1

About 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one

3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one (PubChem CID 142020551) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one
PubChem CID142020551
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one
SMILESCN1CCC(N2CCc3ccccc3OC2=O)CC1
InChIInChI=1S/C15H20N2O2/c1-16-9-7-13(8-10-16)17-11-6-12-4-2-3-5-14(12)19-15(17)18/h2-5,13H,6-11H2,1H3
InChIKeyCJXGALWDLJWMEC-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one?
The IUPAC name of 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one (CID 142020551) is 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one is CN1CCC(N2CCc3ccccc3OC2=O)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one?
The InChIKey is CJXGALWDLJWMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-16-9-7-13(8-10-16)17-11-6-12-4-2-3-5-14(12)19-15(17)18/h2-5,13H,6-11H2,1H3.
What are the key properties of 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one?
3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one has a molecular weight of 260.34 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazepin-2-one is sourced from PubChem (CID 142020551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).