3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one

C13H19NO — CID 126567009

IUPAC3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one
SMILESO=C1C=C(C2=NCCCCC2)CCCC1
InChIInChI=1S/C13H19NO/c15-12-7-4-3-6-11(10-12)13-8-2-1-5-9-14-13/h10H,1-9H2
InChIKeyGYZGKNAFQFOISP-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.07
Rot. Bonds1

About 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one

3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one (PubChem CID 126567009) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one
PubChem CID126567009
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one
SMILESO=C1C=C(C2=NCCCCC2)CCCC1
InChIInChI=1S/C13H19NO/c15-12-7-4-3-6-11(10-12)13-8-2-1-5-9-14-13/h10H,1-9H2
InChIKeyGYZGKNAFQFOISP-UHFFFAOYSA-N
XLogP3.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one 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 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one?
The IUPAC name of 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one (CID 126567009) is 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one is O=C1C=C(C2=NCCCCC2)CCCC1.
What is the InChIKey of 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one?
The InChIKey is GYZGKNAFQFOISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c15-12-7-4-3-6-11(10-12)13-8-2-1-5-9-14-13/h10H,1-9H2.
What are the key properties of 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one?
3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one has a molecular weight of 205.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohept-2-en-1-one is sourced from PubChem (CID 126567009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).