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

C19H14N2O3S — CID 982645

IUPAC7-[(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(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H14N2O3S/c1-10-20-18(17-13-3-2-4-15(13)25-19(17)21-10)23-12-7-5-11-6-8-16(22)24-14(11)9-12/h5-9H,2-4H2,1H3
InChIKeyPKNHTQIELMPIFR-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.39
Rot. Bonds2

About 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

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 982645) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 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 Name7-[(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 CID982645
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name7-[(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(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H14N2O3S/c1-10-20-18(17-13-3-2-4-15(13)25-19(17)21-10)23-12-7-5-11-6-8-16(22)24-14(11)9-12/h5-9H,2-4H2,1H3
InChIKeyPKNHTQIELMPIFR-UHFFFAOYSA-N
XLogP4.39
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.39
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 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 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 982645) is 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 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 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(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 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 PKNHTQIELMPIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-10-20-18(17-13-3-2-4-15(13)25-19(17)21-10)23-12-7-5-11-6-8-16(22)24-14(11)9-12/h5-9H,2-4H2,1H3.
What are the key properties of 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?
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 350.40 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 982645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).