3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile

C17H14N2O2 — CID 61151051

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOc3ccccc3C2)c1
InChIInChI=1S/C17H14N2O2/c18-11-13-4-3-6-14(10-13)17(20)19-8-9-21-16-7-2-1-5-15(16)12-19/h1-7,10H,8-9,12H2
InChIKeyUTUWRCCVEPGDMY-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.59
Rot. Bonds1

About 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile

3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile (PubChem CID 61151051) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
PubChem CID61151051
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOc3ccccc3C2)c1
InChIInChI=1S/C17H14N2O2/c18-11-13-4-3-6-14(10-13)17(20)19-8-9-21-16-7-2-1-5-15(16)12-19/h1-7,10H,8-9,12H2
InChIKeyUTUWRCCVEPGDMY-UHFFFAOYSA-N
XLogP2.59
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(5-iodothiophen-3-yl)methanone
CID 78949525
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
3-amino-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethanimidoyl]benzonitrile
CID 171553631
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25467305
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 71998751
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-(3-phenylphenyl)methanone
CID 90091575

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile (CID 61151051) is 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCOc3ccccc3C2)c1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile?
The InChIKey is UTUWRCCVEPGDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-11-13-4-3-6-14(10-13)17(20)19-8-9-21-16-7-2-1-5-15(16)12-19/h1-7,10H,8-9,12H2.
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile?
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.59, 1 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-benzoxazepine-4-carbonyl)benzonitrile is sourced from PubChem (CID 61151051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).