2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile

C16H21N3O — CID 63193244

IUPAC2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
SMILESCC(C#N)(CN1CCOc2ccccc2C1)NC1CC1
InChIInChI=1S/C16H21N3O/c1-16(11-17,18-14-6-7-14)12-19-8-9-20-15-5-3-2-4-13(15)10-19/h2-5,14,18H,6-10,12H2,1H3
InChIKeyZCPNEEOZGVIOTR-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.92
Rot. Bonds4

About 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile

2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile (PubChem CID 63193244) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
PubChem CID63193244
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
SMILESCC(C#N)(CN1CCOc2ccccc2C1)NC1CC1
InChIInChI=1S/C16H21N3O/c1-16(11-17,18-14-6-7-14)12-19-8-9-20-15-5-3-2-4-13(15)10-19/h2-5,14,18H,6-10,12H2,1H3
InChIKeyZCPNEEOZGVIOTR-UHFFFAOYSA-N
XLogP1.92
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile (CID 63193244) is 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile is CC(C#N)(CN1CCOc2ccccc2C1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
The InChIKey is ZCPNEEOZGVIOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(11-17,18-14-6-7-14)12-19-8-9-20-15-5-3-2-4-13(15)10-19/h2-5,14,18H,6-10,12H2,1H3.
What are the key properties of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile has a molecular weight of 271.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile is sourced from PubChem (CID 63193244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).