1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one

C16H23N3O2 — CID 167173442

IUPAC1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one
SMILESCCCC(=O)N1CCN2c3ncc(C)cc3OCCC2C1
InChIInChI=1S/C16H23N3O2/c1-3-4-15(20)18-6-7-19-13(11-18)5-8-21-14-9-12(2)10-17-16(14)19/h9-10,13H,3-8,11H2,1-2H3
InChIKeyFHUAXOHSSAGQIQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.99
Rot. Bonds2

About 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one

1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one (PubChem CID 167173442) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one
PubChem CID167173442
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one
SMILESCCCC(=O)N1CCN2c3ncc(C)cc3OCCC2C1
InChIInChI=1S/C16H23N3O2/c1-3-4-15(20)18-6-7-19-13(11-18)5-8-21-14-9-12(2)10-17-16(14)19/h9-10,13H,3-8,11H2,1-2H3
InChIKeyFHUAXOHSSAGQIQ-UHFFFAOYSA-N
XLogP1.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one?
The IUPAC name of 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one (CID 167173442) is 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one.
What is the SMILES notation for 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one?
The canonical SMILES for 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one is CCCC(=O)N1CCN2c3ncc(C)cc3OCCC2C1.
What is the InChIKey of 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one?
The InChIKey is FHUAXOHSSAGQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-4-15(20)18-6-7-19-13(11-18)5-8-21-14-9-12(2)10-17-16(14)19/h9-10,13H,3-8,11H2,1-2H3.
What are the key properties of 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one?
1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one has a molecular weight of 289.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one is sourced from PubChem (CID 167173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).