1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C19H32N2O — CID 23555023

IUPAC1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CC3CCCC2C3)C1=O
InChIInChI=1S/C19H32N2O/c1-20-17-9-8-14-5-3-7-18(14)21(19(17)22)12-16-11-13-4-2-6-15(16)10-13/h13-18,20H,2-12H2,1H3
InChIKeyGYUXCEHTUASPKB-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.19
Rot. Bonds3

About 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23555023) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23555023
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CC3CCCC2C3)C1=O
InChIInChI=1S/C19H32N2O/c1-20-17-9-8-14-5-3-7-18(14)21(19(17)22)12-16-11-13-4-2-6-15(16)10-13/h13-18,20H,2-12H2,1H3
InChIKeyGYUXCEHTUASPKB-UHFFFAOYSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanylmethyl)-7-methyl-3-(methylamino)azepan-2-one
CID 22985300
1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23555016
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554946
1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 90725296
1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 71173599
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)azepan-2-one;1-(6-bicyclo[3.2.1]octanyl)-3-(methylamino)azepan-2-one
CID 161066266
1-(cycloheptylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclopentylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 160575337
1-(6-bicyclo[3.2.1]octanyl)-7-methyl-3-(methylamino)azepan-2-one
CID 22984752
3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554981
1-(1-bicyclo[2.2.1]heptanyl)-6-methyl-3-(methylamino)azepan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-6-methyl-3-(methylamino)azepan-2-one;1-(2-bicyclo[2.2.1]heptanylmethyl)-6-methyl-3-(methylamino)azepan-2-one;bis(1-(6-bicyclo[3.2.1]octanyl)-6-methyl-3-(methylamino)azepan-2-one);1-(3-bicyclo[3.2.1]octanylmethyl)-6-methyl-3-(methylamino)azepan-2-one;1-cyclohept-4-en-1-yl-6-methyl-3-(methylamino)azepan-2-one
CID 157398389
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(3-bicyclo[4.1.0]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(2-bicyclo[3.1.0]hexanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(3-bicyclo[3.2.1]octanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclobutylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-cycloheptyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-cyclohex-3-en-1-yl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-cyclopent-3-en-1-yl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclopentylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclopropylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(oxepan-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 161050062
6-(2-bicyclo[2.2.1]heptanylmethyl)-5-cyclopentyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83263190

Frequently Asked Questions

What is the IUPAC name of 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23555023) is 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC2CC3CCCC2C3)C1=O.
What is the InChIKey of 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is GYUXCEHTUASPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O/c1-20-17-9-8-14-5-3-7-18(14)21(19(17)22)12-16-11-13-4-2-6-15(16)10-13/h13-18,20H,2-12H2,1H3.
What are the key properties of 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 304.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23555023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).