9-hydroxy-15-methoxy-14-methyl-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

C16H13N3O4 — CID 12035822

IUPAC9-hydroxy-15-methoxy-14-methyl-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
SMILESCOc1nc2nc3c(cc2c(=O)n1C)C(O)Oc1ccccc1-3
InChIInChI=1S/C16H13N3O4/c1-19-14(20)10-7-9-12(17-13(10)18-16(19)22-2)8-5-3-4-6-11(8)23-15(9)21/h3-7,15,21H,1-2H3
InChIKeyLNEKUMDBOUIBAK-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.39
Rot. Bonds1

About 9-hydroxy-15-methoxy-14-methyl-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-15-methoxy-14-methyl-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 12035822) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 9-hydroxy-15-methoxy-14-methyl-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-15-methoxy-14-methyl-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 CID12035822
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name9-hydroxy-15-methoxy-14-methyl-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
SMILESCOc1nc2nc3c(cc2c(=O)n1C)C(O)Oc1ccccc1-3
InChIInChI=1S/C16H13N3O4/c1-19-14(20)10-7-9-12(17-13(10)18-16(19)22-2)8-5-3-4-6-11(8)23-15(9)21/h3-7,15,21H,1-2H3
InChIKeyLNEKUMDBOUIBAK-UHFFFAOYSA-N
XLogP1.39
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-hydroxy-15-methoxy-14-methyl-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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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-15-methoxy-14-methyl-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-15-methoxy-14-methyl-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 12035822) is 9-hydroxy-15-methoxy-14-methyl-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-15-methoxy-14-methyl-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-15-methoxy-14-methyl-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 COc1nc2nc3c(cc2c(=O)n1C)C(O)Oc1ccccc1-3.
What is the InChIKey of 9-hydroxy-15-methoxy-14-methyl-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 LNEKUMDBOUIBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-19-14(20)10-7-9-12(17-13(10)18-16(19)22-2)8-5-3-4-6-11(8)23-15(9)21/h3-7,15,21H,1-2H3.
What are the key properties of 9-hydroxy-15-methoxy-14-methyl-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-15-methoxy-14-methyl-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 311.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-15-methoxy-14-methyl-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 12035822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).