3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one

C15H24N2O — CID 15491

IUPAC3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one
SMILESCC1=CC(C)C(=O)N(CCN2CCCC2)C(C)=C1
InChIInChI=1S/C15H24N2O/c1-12-10-13(2)15(18)17(14(3)11-12)9-8-16-6-4-5-7-16/h10-11,13H,4-9H2,1-3H3
InChIKeySKXRMGYEBVAKTD-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.41
Rot. Bonds3

About 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one

3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one (PubChem CID 15491) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one.

Molecular Properties

Compound Name3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one
PubChem CID15491
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one
SMILESCC1=CC(C)C(=O)N(CCN2CCCC2)C(C)=C1
InChIInChI=1S/C15H24N2O/c1-12-10-13(2)15(18)17(14(3)11-12)9-8-16-6-4-5-7-16/h10-11,13H,4-9H2,1-3H3
InChIKeySKXRMGYEBVAKTD-UHFFFAOYSA-N
XLogP2.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethyl-3,5,7-trimethyl-1,3-dihydro-2H-azepin-2-one
CID 282185
3,5,7-Trimethyl-1-(2-(1-pyrrolidinyl)propyl)-1,3-dihydro-2H-azepin-2-one
CID 15920
2H-Azepin-2-one, 1,3-dihydro-3,5,7-trimethyl-1-(2-(2,2,4-trimethyl-1-pyrrolidinyl)ethyl)-
CID 15489
2H-Azepin-2-one, 1,3-dihydro-1-(2-(1-pyrrolidinyl)ethyl)-3,5,7-trimethyl-, hydrochloride
CID 15490
2H-Azepin-2-one, 1,3-dihydro-1-((2-methyl-2-(1-pyrrolidinyl)ethyl)-3,5,7-trimethyl-, hydrochloride
CID 15919
Pyrrolidinium, 1-(2-(1,3-dihydro-2-oxo-3,5,7-trimethyl-2H-azepin-1-yl)ethyl)-1-methyl-, iodide
CID 121152
Pyrrolidinium, 1-(2-(1,3-dihydro-2-oxo-3,5,7-trimethyl-2H-azepin-1-yl)ethyl)-1,2,2,4-tetramethyl-, iodide
CID 121518
1-[2-(diethylamino)ethyl]-3,5,7-trimethyl-1,3-dihydro-2H-azepin-2-one
CID 15916
1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one
CID 15493
3,5,7-trimethyl-1-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-3H-azepin-2-one
CID 121153
3,5,7-trimethyl-1-[2-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)ethyl]-3H-azepin-2-one
CID 121519
1-[(E)-4-methylpent-2-en-2-yl]pyrrolidin-2-one
CID 21518588

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one?
The IUPAC name of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one (CID 15491) is 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one.
What is the SMILES notation for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one?
The canonical SMILES for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one is CC1=CC(C)C(=O)N(CCN2CCCC2)C(C)=C1.
What is the InChIKey of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one?
The InChIKey is SKXRMGYEBVAKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12-10-13(2)15(18)17(14(3)11-12)9-8-16-6-4-5-7-16/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one?
3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one has a molecular weight of 248.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ylethyl)-3H-azepin-2-one is sourced from PubChem (CID 15491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).