7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one

C21H18N2O3S — CID 1047824

IUPAC7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one
SMILESCc1nc(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C21H18N2O3S/c1-12-22-20(19-15-5-3-2-4-6-17(15)27-21(19)23-12)25-14-9-7-13-8-10-18(24)26-16(13)11-14/h7-11H,2-6H2,1H3
InChIKeyKKLCUFVTHIMVEB-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.17
Rot. Bonds2

About 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one

7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one (PubChem CID 1047824) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one.

Molecular Properties

Compound Name7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one
PubChem CID1047824
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one
SMILESCc1nc(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C21H18N2O3S/c1-12-22-20(19-15-5-3-2-4-6-17(15)27-21(19)23-12)25-14-9-7-13-8-10-18(24)26-16(13)11-14/h7-11H,2-6H2,1H3
InChIKeyKKLCUFVTHIMVEB-UHFFFAOYSA-N
XLogP5.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one?
The IUPAC name of 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one (CID 1047824) is 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one.
What is the SMILES notation for 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one?
The canonical SMILES for 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one is Cc1nc(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one?
The InChIKey is KKLCUFVTHIMVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-12-22-20(19-15-5-3-2-4-6-17(15)27-21(19)23-12)25-14-9-7-13-8-10-18(24)26-16(13)11-14/h7-11H,2-6H2,1H3.
What are the key properties of 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one?
7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one has a molecular weight of 378.45 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)oxy]chromen-2-one is sourced from PubChem (CID 1047824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).