1-(pyrrolidin-2-ylmethyl)azepan-4-one

C11H20N2O — CID 115020782

IUPAC1-(pyrrolidin-2-ylmethyl)azepan-4-one
SMILESO=C1CCCN(CC2CCCN2)CC1
InChIInChI=1S/C11H20N2O/c14-11-4-2-7-13(8-5-11)9-10-3-1-6-12-10/h10,12H,1-9H2
InChIKeyBBZKJKONHKVLRU-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.79
Rot. Bonds2

About 1-(pyrrolidin-2-ylmethyl)azepan-4-one

1-(pyrrolidin-2-ylmethyl)azepan-4-one (PubChem CID 115020782) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(pyrrolidin-2-ylmethyl)azepan-4-one.

Molecular Properties

Compound Name1-(pyrrolidin-2-ylmethyl)azepan-4-one
PubChem CID115020782
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(pyrrolidin-2-ylmethyl)azepan-4-one
SMILESO=C1CCCN(CC2CCCN2)CC1
InChIInChI=1S/C11H20N2O/c14-11-4-2-7-13(8-5-11)9-10-3-1-6-12-10/h10,12H,1-9H2
InChIKeyBBZKJKONHKVLRU-UHFFFAOYSA-N
XLogP0.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
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4-propan-2-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-2-ylmethyl)azepan-4-one?
The IUPAC name of 1-(pyrrolidin-2-ylmethyl)azepan-4-one (CID 115020782) is 1-(pyrrolidin-2-ylmethyl)azepan-4-one.
What is the SMILES notation for 1-(pyrrolidin-2-ylmethyl)azepan-4-one?
The canonical SMILES for 1-(pyrrolidin-2-ylmethyl)azepan-4-one is O=C1CCCN(CC2CCCN2)CC1.
What is the InChIKey of 1-(pyrrolidin-2-ylmethyl)azepan-4-one?
The InChIKey is BBZKJKONHKVLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c14-11-4-2-7-13(8-5-11)9-10-3-1-6-12-10/h10,12H,1-9H2.
What are the key properties of 1-(pyrrolidin-2-ylmethyl)azepan-4-one?
1-(pyrrolidin-2-ylmethyl)azepan-4-one has a molecular weight of 196.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-2-ylmethyl)azepan-4-one is sourced from PubChem (CID 115020782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).