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

C12H20N2O — CID 591990

IUPAC1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one
SMILESO=C1CCCCCN1C1=NCCCCC1
InChIInChI=1S/C12H20N2O/c15-12-8-4-2-6-10-14(12)11-7-3-1-5-9-13-11/h1-10H2
InChIKeyHARNDXDNXFIUHK-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.36
Rot. Bonds

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

1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one (PubChem CID 591990) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one.

Molecular Properties

Compound Name1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one
PubChem CID591990
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one
SMILESO=C1CCCCCN1C1=NCCCCC1
InChIInChI=1S/C12H20N2O/c15-12-8-4-2-6-10-14(12)11-7-3-1-5-9-13-11/h1-10H2
InChIKeyHARNDXDNXFIUHK-UHFFFAOYSA-N
XLogP2.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one?
The IUPAC name of 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one (CID 591990) is 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one.
What is the SMILES notation for 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one?
The canonical SMILES for 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one is O=C1CCCCCN1C1=NCCCCC1.
What is the InChIKey of 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one?
The InChIKey is HARNDXDNXFIUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c15-12-8-4-2-6-10-14(12)11-7-3-1-5-9-13-11/h1-10H2.
What are the key properties of 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one?
1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one is sourced from PubChem (CID 591990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).