9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one

C16H13N3O3S — CID 101212393

IUPAC9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one
SMILESCSc1nc2nc3c(cc2c(=O)n1C)C(O)Oc1ccccc1-3
InChIInChI=1S/C16H13N3O3S/c1-19-14(20)10-7-9-12(17-13(10)18-16(19)23-2)8-5-3-4-6-11(8)22-15(9)21/h3-7,15,21H,1-2H3
InChIKeyBLWVGJJHSPVVTD-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.10
Rot. Bonds1

About 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one

9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one (PubChem CID 101212393) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one.

Molecular Properties

Compound Name9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one
PubChem CID101212393
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one
SMILESCSc1nc2nc3c(cc2c(=O)n1C)C(O)Oc1ccccc1-3
InChIInChI=1S/C16H13N3O3S/c1-19-14(20)10-7-9-12(17-13(10)18-16(19)23-2)8-5-3-4-6-11(8)22-15(9)21/h3-7,15,21H,1-2H3
InChIKeyBLWVGJJHSPVVTD-UHFFFAOYSA-N
XLogP2.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one with MolForge

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Related Compounds

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CID 12035822
14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one?
The IUPAC name of 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one (CID 101212393) is 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one.
What is the SMILES notation for 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one?
The canonical SMILES for 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one is CSc1nc2nc3c(cc2c(=O)n1C)C(O)Oc1ccccc1-3.
What is the InChIKey of 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one?
The InChIKey is BLWVGJJHSPVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-19-14(20)10-7-9-12(17-13(10)18-16(19)23-2)8-5-3-4-6-11(8)22-15(9)21/h3-7,15,21H,1-2H3.
What are the key properties of 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one?
9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one has a molecular weight of 327.37 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one is sourced from PubChem (CID 101212393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).