4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one

C17H19NO2 — CID 3733041

IUPAC4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one
SMILESCC1CC2=C(CCC3c4ccccc4CCN23)C(=O)O1
InChIInChI=1S/C17H19NO2/c1-11-10-16-14(17(19)20-11)6-7-15-13-5-3-2-4-12(13)8-9-18(15)16/h2-5,11,15H,6-10H2,1H3
InChIKeyHQLGGOMFPAXSIW-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.97
Rot. Bonds

About 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one

4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one (PubChem CID 3733041) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one.

Molecular Properties

Compound Name4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one
PubChem CID3733041
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one
SMILESCC1CC2=C(CCC3c4ccccc4CCN23)C(=O)O1
InChIInChI=1S/C17H19NO2/c1-11-10-16-14(17(19)20-11)6-7-15-13-5-3-2-4-12(13)8-9-18(15)16/h2-5,11,15H,6-10H2,1H3
InChIKeyHQLGGOMFPAXSIW-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one?
The IUPAC name of 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one (CID 3733041) is 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one.
What is the SMILES notation for 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one?
The canonical SMILES for 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one is CC1CC2=C(CCC3c4ccccc4CCN23)C(=O)O1.
What is the InChIKey of 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one?
The InChIKey is HQLGGOMFPAXSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-10-16-14(17(19)20-11)6-7-15-13-5-3-2-4-12(13)8-9-18(15)16/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one?
4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one has a molecular weight of 269.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one is sourced from PubChem (CID 3733041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).