4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one

C20H16N2O3S — CID 982688

IUPAC4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one
SMILESCc1nc(Oc2ccc3c(C)cc(=O)oc3c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H16N2O3S/c1-10-8-17(23)25-15-9-12(6-7-13(10)15)24-19-18-14-4-3-5-16(14)26-20(18)22-11(2)21-19/h6-9H,3-5H2,1-2H3
InChIKeyQUFNZLDVJWVRLV-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.70
Rot. Bonds2

About 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one

4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one (PubChem CID 982688) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one
PubChem CID982688
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one
SMILESCc1nc(Oc2ccc3c(C)cc(=O)oc3c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H16N2O3S/c1-10-8-17(23)25-15-9-12(6-7-13(10)15)24-19-18-14-4-3-5-16(14)26-20(18)22-11(2)21-19/h6-9H,3-5H2,1-2H3
InChIKeyQUFNZLDVJWVRLV-UHFFFAOYSA-N
XLogP4.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one (CID 982688) is 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one is Cc1nc(Oc2ccc3c(C)cc(=O)oc3c2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one?
The InChIKey is QUFNZLDVJWVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-10-8-17(23)25-15-9-12(6-7-13(10)15)24-19-18-14-4-3-5-16(14)26-20(18)22-11(2)21-19/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one?
4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one has a molecular weight of 364.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]chromen-2-one is sourced from PubChem (CID 982688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).