N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

C48H51F2N13O5 — CID 87207053

About N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 87207053) has the molecular formula C48H51F2N13O5 and a molecular weight of 928.02 g/mol. Its IUPAC name is N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
• PubChem CID: 87207053
• Molecular Formula: C48H51F2N13O5
• Molecular Weight: 928.02 g/mol
• Exact Mass: 927.41
• IUPAC Name: N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
• SMILES: CNC(=O)c1cc(NC)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)cc1F.COc1cc(C(=O)N(C)F)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
• InChI: InChI=1S/C24H26FN7O2.C24H25FN6O3/c1-26-18-11-16(23(33)27-2)17(25)12-21(18)31-8-6-30(7-9-31)14-15-10-19-22(28-13-15)20-4-3-5-32(20)24(34)29-19;1-28(25)23(32)17-5-6-19(21(13-17)34-2)30-10-8-29(9-11-30)15-16-12-18-22(26-14-16)20-4-3-7-31(20)24(33)27-18/h3-5,10-13,26H,6-9,14H2,1-2H3,(H,27,33)(H,29,34);3-7,12-14H,8-11,15H2,1-2H3,(H,27,33)
• InChIKey: KLSQZBVUEYDCBZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 183.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.02
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (CID 87207053) is N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is CNC(=O)c1cc(NC)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)cc1F.COc1cc(C(=O)N(C)F)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.

What is the InChIKey of N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

The InChIKey is KLSQZBVUEYDCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2.C24H25FN6O3/c1-26-18-11-16(23(33)27-2)17(25)12-21(18)31-8-6-30(7-9-31)14-15-10-19-22(28-13-15)20-4-3-5-32(20)24(34)29-19;1-28(25)23(32)17-5-6-19(21(13-17)34-2)30-10-8-29(9-11-30)15-16-12-18-22(26-14-16)20-4-3-7-31(20)24(33)27-18/h3-5,10-13,26H,6-9,14H2,1-2H3,(H,27,33)(H,29,34);3-7,12-14H,8-11,15H2,1-2H3,(H,27,33).

What are the key properties of N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 928.02 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-fluoro-3-methoxy-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;2-fluoro-N-methyl-5-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 87207053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).