2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide

C25H20BrN5O3 — CID 2013387

About 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide

2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide (PubChem CID 2013387) has the molecular formula C25H20BrN5O3 and a molecular weight of 518.37 g/mol. Its IUPAC name is 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
• PubChem CID: 2013387
• Molecular Formula: C25H20BrN5O3
• Molecular Weight: 518.37 g/mol
• Exact Mass: 517.07
• IUPAC Name: 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
• SMILES: Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Br)n(C[C@H]4CCCO4)c3nc12
• InChI: InChI=1S/C25H20BrN5O3/c1-15-6-4-10-30-21(15)28-23-19(25(30)33)12-16(13-27)22(31(23)14-17-7-5-11-34-17)29-24(32)18-8-2-3-9-20(18)26/h2-4,6,8-10,12,17H,5,7,11,14H2,1H3/b29-22+/t17-/m1/s1
• InChIKey: QIINOARAOLZTAA-LEYZRSIQSA-N
• XLogP: 3.51
• TPSA: 101.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.37
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

The IUPAC name of 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide (CID 2013387) is 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide.

What is the SMILES notation for 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

The canonical SMILES for 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide is Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Br)n(C[C@H]4CCCO4)c3nc12.

What is the InChIKey of 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

The InChIKey is QIINOARAOLZTAA-LEYZRSIQSA-N. The full InChI is InChI=1S/C25H20BrN5O3/c1-15-6-4-10-30-21(15)28-23-19(25(30)33)12-16(13-27)22(31(23)14-17-7-5-11-34-17)29-24(32)18-8-2-3-9-20(18)26/h2-4,6,8-10,12,17H,5,7,11,14H2,1H3/b29-22+/t17-/m1/s1.

What are the key properties of 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide has a molecular weight of 518.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-cyano-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide is sourced from PubChem (CID 2013387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).