[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate

C17H15N3O4 — CID 10268189

IUPAC[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C17H15N3O4/c1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22/h2-6H,7-9H2,1H3,(H,18,22)
InChIKeyKSCJAHCSRGMICN-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.10
Rot. Bonds3

About [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate

[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate (PubChem CID 10268189) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate
PubChem CID10268189
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C17H15N3O4/c1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22/h2-6H,7-9H2,1H3,(H,18,22)
InChIKeyKSCJAHCSRGMICN-UHFFFAOYSA-N
XLogP2.10
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate?
The IUPAC name of [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate (CID 10268189) is [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate.
What is the SMILES notation for [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate?
The canonical SMILES for [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate is CC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.
What is the InChIKey of [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate?
The InChIKey is KSCJAHCSRGMICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22/h2-6H,7-9H2,1H3,(H,18,22).
What are the key properties of [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate?
[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate has a molecular weight of 325.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate is sourced from PubChem (CID 10268189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).