14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C18H17N3O3 — CID 50951377

IUPAC14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1ccc(C2CC(=O)NCc3nc4ccccn4c32)cc1O
InChIInChI=1S/C18H17N3O3/c1-24-15-6-5-11(8-14(15)22)12-9-17(23)19-10-13-18(12)21-7-3-2-4-16(21)20-13/h2-8,12,22H,9-10H2,1H3,(H,19,23)
InChIKeyPTEDAQLVAOPBBU-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.20
Rot. Bonds2

About 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 50951377) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID50951377
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1ccc(C2CC(=O)NCc3nc4ccccn4c32)cc1O
InChIInChI=1S/C18H17N3O3/c1-24-15-6-5-11(8-14(15)22)12-9-17(23)19-10-13-18(12)21-7-3-2-4-16(21)20-13/h2-8,12,22H,9-10H2,1H3,(H,19,23)
InChIKeyPTEDAQLVAOPBBU-UHFFFAOYSA-N
XLogP2.20
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 50951377) is 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is COc1ccc(C2CC(=O)NCc3nc4ccccn4c32)cc1O.
What is the InChIKey of 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is PTEDAQLVAOPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-15-6-5-11(8-14(15)22)12-9-17(23)19-10-13-18(12)21-7-3-2-4-16(21)20-13/h2-8,12,22H,9-10H2,1H3,(H,19,23).
What are the key properties of 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 323.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 50951377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).