6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one

C14H24N2O — CID 110082243

IUPAC6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one
SMILESCC(C)N1CC=CCC(C2CCNCC2)C1=O
InChIInChI=1S/C14H24N2O/c1-11(2)16-10-4-3-5-13(14(16)17)12-6-8-15-9-7-12/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyBFQUJIHBFCIPTG-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.80
Rot. Bonds2

About 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one

6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one (PubChem CID 110082243) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one
PubChem CID110082243
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one
SMILESCC(C)N1CC=CCC(C2CCNCC2)C1=O
InChIInChI=1S/C14H24N2O/c1-11(2)16-10-4-3-5-13(14(16)17)12-6-8-15-9-7-12/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyBFQUJIHBFCIPTG-UHFFFAOYSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one (CID 110082243) is 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one is CC(C)N1CC=CCC(C2CCNCC2)C1=O.
What is the InChIKey of 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one?
The InChIKey is BFQUJIHBFCIPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-11(2)16-10-4-3-5-13(14(16)17)12-6-8-15-9-7-12/h3-4,11-13,15H,5-10H2,1-2H3.
What are the key properties of 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one?
6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one has a molecular weight of 236.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 110082243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).