1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile

C16H17BrN2O2 — CID 119051970

IUPAC1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCOc3ccc(Br)cc3C2)CCCC1
InChIInChI=1S/C16H17BrN2O2/c17-13-3-4-14-12(9-13)10-19(7-8-21-14)15(20)16(11-18)5-1-2-6-16/h3-4,9H,1-2,5-8,10H2
InChIKeyIYGXALGRAMNUQM-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.25
Rot. Bonds1

About 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile

1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile (PubChem CID 119051970) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile
PubChem CID119051970
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCOc3ccc(Br)cc3C2)CCCC1
InChIInChI=1S/C16H17BrN2O2/c17-13-3-4-14-12(9-13)10-19(7-8-21-14)15(20)16(11-18)5-1-2-6-16/h3-4,9H,1-2,5-8,10H2
InChIKeyIYGXALGRAMNUQM-UHFFFAOYSA-N
XLogP3.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile (CID 119051970) is 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile is N#CC1(C(=O)N2CCOc3ccc(Br)cc3C2)CCCC1.
What is the InChIKey of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile?
The InChIKey is IYGXALGRAMNUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-13-3-4-14-12(9-13)10-19(7-8-21-14)15(20)16(11-18)5-1-2-6-16/h3-4,9H,1-2,5-8,10H2.
What are the key properties of 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile?
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile has a molecular weight of 349.23 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 119051970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).