3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C15H28N2O — CID 23554402

IUPAC3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCC(C)(C)N1C(=O)C(NC)CCC2CCCC21
InChIInChI=1S/C15H28N2O/c1-5-15(2,3)17-13-8-6-7-11(13)9-10-12(16-4)14(17)18/h11-13,16H,5-10H2,1-4H3
InChIKeyXYBMKOAZOKLZCM-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.55
Rot. Bonds3

About 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554402) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554402
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCC(C)(C)N1C(=O)C(NC)CCC2CCCC21
InChIInChI=1S/C15H28N2O/c1-5-15(2,3)17-13-8-6-7-11(13)9-10-12(16-4)14(17)18/h11-13,16H,5-10H2,1-4H3
InChIKeyXYBMKOAZOKLZCM-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554402) is 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CCC(C)(C)N1C(=O)C(NC)CCC2CCCC21.
What is the InChIKey of 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is XYBMKOAZOKLZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-5-15(2,3)17-13-8-6-7-11(13)9-10-12(16-4)14(17)18/h11-13,16H,5-10H2,1-4H3.
What are the key properties of 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 252.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(2-methylbutan-2-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).