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

C17H30N2O2 — CID 22985081

IUPAC3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CCCCCO2)C1=O
InChIInChI=1S/C17H30N2O2/c1-18-15-10-9-13-6-5-8-16(13)19(17(15)20)12-14-7-3-2-4-11-21-14/h13-16,18H,2-12H2,1H3
InChIKeyMZXWLOFWZQJGEO-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.32
Rot. Bonds3

About 3-(methylamino)-1-(oxepan-2-ylmethyl)-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 (PubChem CID 22985081) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID22985081
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CCCCCO2)C1=O
InChIInChI=1S/C17H30N2O2/c1-18-15-10-9-13-6-5-8-16(13)19(17(15)20)12-14-7-3-2-4-11-21-14/h13-16,18H,2-12H2,1H3
InChIKeyMZXWLOFWZQJGEO-UHFFFAOYSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 22985081) is 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC2CCCCCO2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is MZXWLOFWZQJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-18-15-10-9-13-6-5-8-16(13)19(17(15)20)12-14-7-3-2-4-11-21-14/h13-16,18H,2-12H2,1H3.
What are the key properties of 3-(methylamino)-1-(oxepan-2-ylmethyl)-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 has a molecular weight of 294.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 22985081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).