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

C20H14ClN3O2 — CID 20779898

IUPAC2-[5-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4cccc(Cl)c4)o3)nc3cccc1c32
InChIInChI=1S/C20H14ClN3O2/c21-13-4-1-3-12(11-13)16-7-8-17(26-16)19-23-15-6-2-5-14-18(15)24(19)10-9-22-20(14)25/h1-8,11H,9-10H2,(H,22,25)
InChIKeyFZZJQXZQYYVSDH-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.36
Rot. Bonds2

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

2-[5-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779898) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)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-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779898
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name2-[5-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4cccc(Cl)c4)o3)nc3cccc1c32
InChIInChI=1S/C20H14ClN3O2/c21-13-4-1-3-12(11-13)16-7-8-17(26-16)19-23-15-6-2-5-14-18(15)24(19)10-9-22-20(14)25/h1-8,11H,9-10H2,(H,22,25)
InChIKeyFZZJQXZQYYVSDH-UHFFFAOYSA-N
XLogP4.36
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)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-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779898) is 2-[5-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(-c4cccc(Cl)c4)o3)nc3cccc1c32.
What is the InChIKey of 2-[5-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is FZZJQXZQYYVSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c21-13-4-1-3-12(11-13)16-7-8-17(26-16)19-23-15-6-2-5-14-18(15)24(19)10-9-22-20(14)25/h1-8,11H,9-10H2,(H,22,25).
What are the key properties of 2-[5-(3-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-(3-chlorophenyl)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 363.80 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)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 20779898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).