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

C17H17N3O4 — CID 163573801

IUPAC[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2Nc3cccc4c3N2CCNC4=O)o1
InChIInChI=1S/C17H17N3O4/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/h2-6,16,19H,7-9H2,1H3,(H,18,22)
InChIKeyGBRBUIVSAXSRKL-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.02
Rot. Bonds3

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

[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate (PubChem CID 163573801) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate
PubChem CID163573801
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2Nc3cccc4c3N2CCNC4=O)o1
InChIInChI=1S/C17H17N3O4/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/h2-6,16,19H,7-9H2,1H3,(H,18,22)
InChIKeyGBRBUIVSAXSRKL-UHFFFAOYSA-N
XLogP2.02
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
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-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate?
The IUPAC name of [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate (CID 163573801) is [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate?
The canonical SMILES for [5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate?
The InChIKey is GBRBUIVSAXSRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/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/h2-6,16,19H,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-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate?
[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate has a molecular weight of 327.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 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-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate is sourced from PubChem (CID 163573801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).