1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C17H28N2O — CID 23554946

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C17H28N2O/c1-18-14-8-7-12-3-2-4-15(12)19(17(14)20)16-10-11-5-6-13(16)9-11/h11-16,18H,2-10H2,1H3
InChIKeyKACKNGVKBCZQLG-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.55
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554946) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554946
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C17H28N2O/c1-18-14-8-7-12-3-2-4-15(12)19(17(14)20)16-10-11-5-6-13(16)9-11/h11-16,18H,2-10H2,1H3
InChIKeyKACKNGVKBCZQLG-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554946) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(C2CC3CCC2C3)C1=O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is KACKNGVKBCZQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-18-14-8-7-12-3-2-4-15(12)19(17(14)20)16-10-11-5-6-13(16)9-11/h11-16,18H,2-10H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 276.42 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).