4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

C14H16N2O3S — CID 146103134

IUPAC4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1cccc2c1OC13CCSCC1C2NC(=O)N3
InChIInChI=1S/C14H16N2O3S/c1-18-10-4-2-3-8-11-9-7-20-6-5-14(9,19-12(8)10)16-13(17)15-11/h2-4,9,11H,5-7H2,1H3,(H2,15,16,17)
InChIKeyRPPKVHAJVHHVJQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.89
Rot. Bonds1

About 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (PubChem CID 146103134) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
PubChem CID146103134
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1cccc2c1OC13CCSCC1C2NC(=O)N3
InChIInChI=1S/C14H16N2O3S/c1-18-10-4-2-3-8-11-9-7-20-6-5-14(9,19-12(8)10)16-13(17)15-11/h2-4,9,11H,5-7H2,1H3,(H2,15,16,17)
InChIKeyRPPKVHAJVHHVJQ-UHFFFAOYSA-N
XLogP1.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The IUPAC name of 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (CID 146103134) is 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.
What is the SMILES notation for 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The canonical SMILES for 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is COc1cccc2c1OC13CCSCC1C2NC(=O)N3.
What is the InChIKey of 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The InChIKey is RPPKVHAJVHHVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-18-10-4-2-3-8-11-9-7-20-6-5-14(9,19-12(8)10)16-13(17)15-11/h2-4,9,11H,5-7H2,1H3,(H2,15,16,17).
What are the key properties of 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one has a molecular weight of 292.36 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-oxa-12-thia-15,17-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is sourced from PubChem (CID 146103134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).