12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione

C16H15NO3 — CID 3637112

IUPAC12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione
SMILESCC1OC(=O)C2=C1N1CCc3ccccc3C1CC2=O
InChIInChI=1S/C16H15NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12H,6-8H2,1H3
InChIKeyZCZNTSILTMUSAF-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.76
Rot. Bonds

About 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione

12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione (PubChem CID 3637112) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione.

Molecular Properties

Compound Name12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione
PubChem CID3637112
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione
SMILESCC1OC(=O)C2=C1N1CCc3ccccc3C1CC2=O
InChIInChI=1S/C16H15NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12H,6-8H2,1H3
InChIKeyZCZNTSILTMUSAF-UHFFFAOYSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

US10584134, Example 1-3
CID 3585909
US10584134, Example 1-6
CID 88583471
15-Methyl-8-aza-16-oxagona-1,3,5(10),13-tetraen-17-one
CID 125981
US10584134, Example 1-9
CID 68085254
(+/-)15alpha-Methyl-13alpha-8-aza-16-oxa-estra-1,3,5(10)-triene-17-one
CID 23266756
Ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate
CID 102267026
Ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 11301669
4-Methyl-5-oxa-1-azatetracyclo[8.8.0.0{2,7}.0{11,16}]octadeca-2(7),11(16),12,14-tetraen-6-one
CID 3733041
5-Methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 4359247
3,12a-Dimethyl-3,3a,5,6,10b,11,12,12a-octahydro-1H-furo[3',4':5,6]pyrido[2,1-a]isoquinolin-1-one
CID 91732687
12'-Methylspiro[1,3-dithiane-2,16'-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene]-14'-one
CID 53234717
(12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one
CID 70914814

Frequently Asked Questions

What is the IUPAC name of 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione?
The IUPAC name of 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione (CID 3637112) is 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione.
What is the SMILES notation for 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione?
The canonical SMILES for 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione is CC1OC(=O)C2=C1N1CCc3ccccc3C1CC2=O.
What is the InChIKey of 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione?
The InChIKey is ZCZNTSILTMUSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12H,6-8H2,1H3.
What are the key properties of 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione?
12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione has a molecular weight of 269.30 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione is sourced from PubChem (CID 3637112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).