2-(1,4-oxazepan-4-yl)cycloheptan-1-one

C12H21NO2 — CID 62988801

IUPAC2-(1,4-oxazepan-4-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1N1CCCOCC1
InChIInChI=1S/C12H21NO2/c14-12-6-3-1-2-5-11(12)13-7-4-9-15-10-8-13/h11H,1-10H2
InChIKeyYZOPMHWERXKYQP-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.61
Rot. Bonds1

About 2-(1,4-oxazepan-4-yl)cycloheptan-1-one

2-(1,4-oxazepan-4-yl)cycloheptan-1-one (PubChem CID 62988801) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)cycloheptan-1-one
PubChem CID62988801
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(1,4-oxazepan-4-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1N1CCCOCC1
InChIInChI=1S/C12H21NO2/c14-12-6-3-1-2-5-11(12)13-7-4-9-15-10-8-13/h11H,1-10H2
InChIKeyYZOPMHWERXKYQP-UHFFFAOYSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)cycloheptan-1-one?
The IUPAC name of 2-(1,4-oxazepan-4-yl)cycloheptan-1-one (CID 62988801) is 2-(1,4-oxazepan-4-yl)cycloheptan-1-one.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)cycloheptan-1-one?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)cycloheptan-1-one is O=C1CCCCCC1N1CCCOCC1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)cycloheptan-1-one?
The InChIKey is YZOPMHWERXKYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c14-12-6-3-1-2-5-11(12)13-7-4-9-15-10-8-13/h11H,1-10H2.
What are the key properties of 2-(1,4-oxazepan-4-yl)cycloheptan-1-one?
2-(1,4-oxazepan-4-yl)cycloheptan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)cycloheptan-1-one is sourced from PubChem (CID 62988801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).