1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one

C22H33NO3 — CID 155994981

IUPAC1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)N1CCCCCCCc2ccccc2OCC1
InChIInChI=1S/C22H33NO3/c24-22(14-13-20-11-8-17-25-20)23-15-7-3-1-2-4-9-19-10-5-6-12-21(19)26-18-16-23/h5-6,10,12,20H,1-4,7-9,11,13-18H2
InChIKeyOSDNEYNPJXPGGU-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.36
Rot. Bonds3

About 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one

1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 155994981) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one
PubChem CID155994981
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)N1CCCCCCCc2ccccc2OCC1
InChIInChI=1S/C22H33NO3/c24-22(14-13-20-11-8-17-25-20)23-15-7-3-1-2-4-9-19-10-5-6-12-21(19)26-18-16-23/h5-6,10,12,20H,1-4,7-9,11,13-18H2
InChIKeyOSDNEYNPJXPGGU-UHFFFAOYSA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
CID 110069903
1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-oxolan-2-yl]propan-1-one
CID 95160246
1-(2,3-dihydro-1-benzofuran-5-yl)-5-(oxolan-2-yl)pentan-3-one
CID 114974276
1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
CID 155994951
1'-(3-cyclopentylpropanoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067180
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
CID 155994956
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 80661560
1'-(3-cyclobutylpropanoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066310
1-[3-(oxolan-2-yl)propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 43172331
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one (CID 155994981) is 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one is O=C(CCC1CCCO1)N1CCCCCCCc2ccccc2OCC1.
What is the InChIKey of 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is OSDNEYNPJXPGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c24-22(14-13-20-11-8-17-25-20)23-15-7-3-1-2-4-9-19-10-5-6-12-21(19)26-18-16-23/h5-6,10,12,20H,1-4,7-9,11,13-18H2.
What are the key properties of 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one?
1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 359.51 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 155994981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).