1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

C18H32N2O — CID 22984726

IUPAC1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CC3CCC(C3)C2)C1=O
InChIInChI=1S/C18H32N2O/c1-18(2)6-7-20(17(21)16(11-18)19-3)12-15-9-13-4-5-14(8-13)10-15/h13-16,19H,4-12H2,1-3H3
InChIKeyDNUNSLNHWAPUDH-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.05
Rot. Bonds3

About 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 22984726) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID22984726
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CC3CCC(C3)C2)C1=O
InChIInChI=1S/C18H32N2O/c1-18(2)6-7-20(17(21)16(11-18)19-3)12-15-9-13-4-5-14(8-13)10-15/h13-16,19H,4-12H2,1-3H3
InChIKeyDNUNSLNHWAPUDH-UHFFFAOYSA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 22984726) is 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is CNC1CC(C)(C)CCN(CC2CC3CCC(C3)C2)C1=O.
What is the InChIKey of 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is DNUNSLNHWAPUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-18(2)6-7-20(17(21)16(11-18)19-3)12-15-9-13-4-5-14(8-13)10-15/h13-16,19H,4-12H2,1-3H3.
What are the key properties of 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 292.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.2.1]octanylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).