4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

C20H17BrN4O2 — CID 1377892

IUPAC4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc13)CCCCC2
InChIInChI=1S/C20H17BrN4O2/c21-14-7-5-13(6-8-14)17(26)11-24-12-23-18-15(10-22)16-4-2-1-3-9-25(16)19(18)20(24)27/h5-8,12H,1-4,9,11H2
InChIKeyWNZYJXZWFKBYRL-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.44
Rot. Bonds3

About 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 1377892) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
PubChem CID1377892
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc13)CCCCC2
InChIInChI=1S/C20H17BrN4O2/c21-14-7-5-13(6-8-14)17(26)11-24-12-23-18-15(10-22)16-4-2-1-3-9-25(16)19(18)20(24)27/h5-8,12H,1-4,9,11H2
InChIKeyWNZYJXZWFKBYRL-UHFFFAOYSA-N
XLogP3.44
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (CID 1377892) is 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc13)CCCCC2.
What is the InChIKey of 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is WNZYJXZWFKBYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c21-14-7-5-13(6-8-14)17(26)11-24-12-23-18-15(10-22)16-4-2-1-3-9-25(16)19(18)20(24)27/h5-8,12H,1-4,9,11H2.
What are the key properties of 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 425.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-2-oxoethyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 1377892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).