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

C18H18N2O — CID 64536951

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile
SMILESN#CC(CN1CCOc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-12-17(15-6-2-1-3-7-15)14-20-10-11-21-18-9-5-4-8-16(18)13-20/h1-9,17H,10-11,13-14H2
InChIKeyOKGVRSHMZSKLFD-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.19
Rot. Bonds3

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

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile (PubChem CID 64536951) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile
PubChem CID64536951
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile
SMILESN#CC(CN1CCOc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-12-17(15-6-2-1-3-7-15)14-20-10-11-21-18-9-5-4-8-16(18)13-20/h1-9,17H,10-11,13-14H2
InChIKeyOKGVRSHMZSKLFD-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile
CID 55159850
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
1-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine
CID 112735507
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
CID 107521114
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
CID 63193160
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
CID 63192811
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)oxan-4-yl]methanol
CID 63192954

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile (CID 64536951) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile is N#CC(CN1CCOc2ccccc2C1)c1ccccc1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile?
The InChIKey is OKGVRSHMZSKLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-12-17(15-6-2-1-3-7-15)14-20-10-11-21-18-9-5-4-8-16(18)13-20/h1-9,17H,10-11,13-14H2.
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile has a molecular weight of 278.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64536951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).