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

C14H24N2O2 — CID 23554956

IUPAC3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2COC2)C1=O
InChIInChI=1S/C14H24N2O2/c1-15-12-6-5-11-3-2-4-13(11)16(14(12)17)7-10-8-18-9-10/h10-13,15H,2-9H2,1H3
InChIKeyCNCGUUDDVKNXPZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.01
Rot. Bonds3

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

3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554956) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554956
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2COC2)C1=O
InChIInChI=1S/C14H24N2O2/c1-15-12-6-5-11-3-2-4-13(11)16(14(12)17)7-10-8-18-9-10/h10-13,15H,2-9H2,1H3
InChIKeyCNCGUUDDVKNXPZ-UHFFFAOYSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554956) is 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC2COC2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is CNCGUUDDVKNXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-15-12-6-5-11-3-2-4-13(11)16(14(12)17)7-10-8-18-9-10/h10-13,15H,2-9H2,1H3.
What are the key properties of 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 252.36 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(oxetan-3-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).