5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C19H15N3O2 — CID 156767059

IUPAC5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccc4ccccc4c3)oc2nc2n1CCCC2
InChIInChI=1S/C19H15N3O2/c23-19-16-18(20-15-7-3-4-10-22(15)19)24-17(21-16)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11H,3-4,7,10H2
InChIKeySIKNLGXFCKZACX-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.54
Rot. Bonds1

About 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 156767059) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID156767059
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccc4ccccc4c3)oc2nc2n1CCCC2
InChIInChI=1S/C19H15N3O2/c23-19-16-18(20-15-7-3-4-10-22(15)19)24-17(21-16)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11H,3-4,7,10H2
InChIKeySIKNLGXFCKZACX-UHFFFAOYSA-N
XLogP3.54
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 156767059) is 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is O=c1c2nc(-c3ccc4ccccc4c3)oc2nc2n1CCCC2.
What is the InChIKey of 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is SIKNLGXFCKZACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c23-19-16-18(20-15-7-3-4-10-22(15)19)24-17(21-16)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11H,3-4,7,10H2.
What are the key properties of 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 317.35 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 156767059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).