(6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one

C16H19NO2 — CID 139038374

IUPAC(6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one
SMILESC[C@@]12C[C@@H]3CCC(=O)N3c3ccccc3[C@@H]1CCO2
InChIInChI=1S/C16H19NO2/c1-16-10-11-6-7-15(18)17(11)14-5-3-2-4-12(14)13(16)8-9-19-16/h2-5,11,13H,6-10H2,1H3/t11-,13-,16+/m0/s1
InChIKeyKMDQFILTIKUXJE-DETPVDSQSA-N
MW257.33 g/mol
LogP2.85
Rot. Bonds

About (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one

(6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one (PubChem CID 139038374) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one.

Molecular Properties

Compound Name(6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one
PubChem CID139038374
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one
SMILESC[C@@]12C[C@@H]3CCC(=O)N3c3ccccc3[C@@H]1CCO2
InChIInChI=1S/C16H19NO2/c1-16-10-11-6-7-15(18)17(11)14-5-3-2-4-12(14)13(16)8-9-19-16/h2-5,11,13H,6-10H2,1H3/t11-,13-,16+/m0/s1
InChIKeyKMDQFILTIKUXJE-DETPVDSQSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one?
The IUPAC name of (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one (CID 139038374) is (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one.
What is the SMILES notation for (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one?
The canonical SMILES for (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one is C[C@@]12C[C@@H]3CCC(=O)N3c3ccccc3[C@@H]1CCO2.
What is the InChIKey of (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one?
The InChIKey is KMDQFILTIKUXJE-DETPVDSQSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16-10-11-6-7-15(18)17(11)14-5-3-2-4-12(14)13(16)8-9-19-16/h2-5,11,13H,6-10H2,1H3/t11-,13-,16+/m0/s1.
What are the key properties of (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one?
(6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one has a molecular weight of 257.33 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,12S)-8-methyl-9-oxa-2-azatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),13,15-trien-3-one is sourced from PubChem (CID 139038374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).