N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C25H20N6O4 — CID 66501703

About N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 66501703) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
• PubChem CID: 66501703
• Molecular Formula: C25H20N6O4
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.15
• IUPAC Name: N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
• SMILES: Cc1nn2c(nnc3c(=O)n(NC(=O)c4ccc5c(c4)OCCCO5)ccc32)c1-c1ccccc1
• InChI: InChI=1S/C25H20N6O4/c1-15-21(16-6-3-2-4-7-16)23-27-26-22-18(31(23)28-15)10-11-30(25(22)33)29-24(32)17-8-9-19-20(14-17)35-13-5-12-34-19/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,32)
• InChIKey: URYJIHAHJZHEPQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

The IUPAC name of N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 66501703) is N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

What is the SMILES notation for N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

The canonical SMILES for N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1nn2c(nnc3c(=O)n(NC(=O)c4ccc5c(c4)OCCCO5)ccc32)c1-c1ccccc1.

What is the InChIKey of N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

The InChIKey is URYJIHAHJZHEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4/c1-15-21(16-6-3-2-4-7-16)23-27-26-22-18(31(23)28-15)10-11-30(25(22)33)29-24(32)17-8-9-19-20(14-17)35-13-5-12-34-19/h2-4,6-11,14H,5,12-13H2,1H3,(H,29,32).

What are the key properties of N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 468.47 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 66501703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).