N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

C25H19BrN4O2 — CID 46274088

IUPACN-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)ccc1Br
InChIInChI=1S/C25H19BrN4O2/c1-16-14-19(10-11-20(16)26)28-24(31)18-8-6-17(7-9-18)15-30-23-21(4-2-12-27-23)29-13-3-5-22(29)25(30)32/h2-14H,15H2,1H3,(H,28,31)
InChIKeyGFDDPIWDNYYOFY-UHFFFAOYSA-N
MW487.36 g/mol
LogP5.02
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (PubChem CID 46274088) has the molecular formula C25H19BrN4O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
PubChem CID46274088
Molecular FormulaC25H19BrN4O2
Molecular Weight487.36 g/mol
Exact Mass486.07
IUPAC NameN-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)ccc1Br
InChIInChI=1S/C25H19BrN4O2/c1-16-14-19(10-11-20(16)26)28-24(31)18-8-6-17(7-9-18)15-30-23-21(4-2-12-27-23)29-13-3-5-22(29)25(30)32/h2-14H,15H2,1H3,(H,28,31)
InChIKeyGFDDPIWDNYYOFY-UHFFFAOYSA-N
XLogP5.02
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (CID 46274088) is N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is Cc1cc(NC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The InChIKey is GFDDPIWDNYYOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O2/c1-16-14-19(10-11-20(16)26)28-24(31)18-8-6-17(7-9-18)15-30-23-21(4-2-12-27-23)29-13-3-5-22(29)25(30)32/h2-14H,15H2,1H3,(H,28,31).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide has a molecular weight of 487.36 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is sourced from PubChem (CID 46274088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).