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

C14H23N3O2 — CID 71173599

IUPAC1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2COC=N2)C1=O
InChIInChI=1S/C14H23N3O2/c1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11/h9-13,15H,2-8H2,1H3
InChIKeyWWINJWQCDSTKOB-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.79
Rot. Bonds3

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

1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 71173599) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID71173599
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2COC=N2)C1=O
InChIInChI=1S/C14H23N3O2/c1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11/h9-13,15H,2-8H2,1H3
InChIKeyWWINJWQCDSTKOB-UHFFFAOYSA-N
XLogP0.79
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 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) is 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC2COC=N2)C1=O.
What is the InChIKey of 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is WWINJWQCDSTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-15-12-6-5-10-3-2-4-13(10)17(14(12)18)7-11-8-19-9-16-11/h9-13,15H,2-8H2,1H3.
What are the key properties of 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 265.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 71173599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).