2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C18H17N3O3 — CID 58890849

IUPAC2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC=C(C)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C18H17N3O3/c1-11(2)23-10-12-6-7-15(24-12)17-20-14-5-3-4-13-16(14)21(17)9-8-19-18(13)22/h3-7H,1,8-10H2,2H3,(H,19,22)
InChIKeyBJBSPCMYUJKUKU-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.09
Rot. Bonds4

About 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 58890849) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID58890849
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC=C(C)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1
InChIInChI=1S/C18H17N3O3/c1-11(2)23-10-12-6-7-15(24-12)17-20-14-5-3-4-13-16(14)21(17)9-8-19-18(13)22/h3-7H,1,8-10H2,2H3,(H,19,22)
InChIKeyBJBSPCMYUJKUKU-UHFFFAOYSA-N
XLogP3.09
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 58890849) is 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C=C(C)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.
What is the InChIKey of 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is BJBSPCMYUJKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11(2)23-10-12-6-7-15(24-12)17-20-14-5-3-4-13-16(14)21(17)9-8-19-18(13)22/h3-7H,1,8-10H2,2H3,(H,19,22).
What are the key properties of 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 323.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 58890849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).