N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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

C25H19FN6O4 — CID 66501609

About N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-[5-(4-fluorophenyl)-4-methyl-10-oxo-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 66501609) has the molecular formula C25H19FN6O4 and a molecular weight of 486.46 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-[5-(4-fluorophenyl)-4-methyl-10-oxo-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: 66501609
• Molecular Formula: C25H19FN6O4
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-c1ccc(F)cc1
• InChI: InChI=1S/C25H19FN6O4/c1-14-21(15-3-6-17(26)7-4-15)23-28-27-22-18(32(23)29-14)9-10-31(25(22)34)30-24(33)16-5-8-19-20(13-16)36-12-2-11-35-19/h3-10,13H,2,11-12H2,1H3,(H,30,33)
• InChIKey: RFURGIPGUXZEDV-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-[5-(4-fluorophenyl)-4-methyl-10-oxo-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 66501609) is N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-c1ccc(F)cc1.

What is the InChIKey of N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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 RFURGIPGUXZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O4/c1-14-21(15-3-6-17(26)7-4-15)23-28-27-22-18(32(23)29-14)9-10-31(25(22)34)30-24(33)16-5-8-19-20(13-16)36-12-2-11-35-19/h3-10,13H,2,11-12H2,1H3,(H,30,33).

What are the key properties of N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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-[5-(4-fluorophenyl)-4-methyl-10-oxo-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 486.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-fluorophenyl)-4-methyl-10-oxo-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 66501609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).