1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone

C23H19N3O3S — CID 9112512

IUPAC1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C23H19N3O3S/c1-13(27)14-8-9-17(18(11-14)28-2)29-22-20-16-6-3-7-19(16)30-23(20)26-21(25-22)15-5-4-10-24-12-15/h4-5,8-12H,3,6-7H2,1-2H3
InChIKeyLLIZBJQBJXNEBN-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.25
Rot. Bonds5

About 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone

1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone (PubChem CID 9112512) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone
PubChem CID9112512
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C23H19N3O3S/c1-13(27)14-8-9-17(18(11-14)28-2)29-22-20-16-6-3-7-19(16)30-23(20)26-21(25-22)15-5-4-10-24-12-15/h4-5,8-12H,3,6-7H2,1-2H3
InChIKeyLLIZBJQBJXNEBN-UHFFFAOYSA-N
XLogP5.25
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone (CID 9112512) is 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone is COc1cc(C(C)=O)ccc1Oc1nc(-c2cccnc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone?
The InChIKey is LLIZBJQBJXNEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-13(27)14-8-9-17(18(11-14)28-2)29-22-20-16-6-3-7-19(16)30-23(20)26-21(25-22)15-5-4-10-24-12-15/h4-5,8-12H,3,6-7H2,1-2H3.
What are the key properties of 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone?
1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone has a molecular weight of 417.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone is sourced from PubChem (CID 9112512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).