2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide

C26H27Cl2FN4O2 — CID 51348477

About 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide

2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 51348477) has the molecular formula C26H27Cl2FN4O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide
• PubChem CID: 51348477
• Molecular Formula: C26H27Cl2FN4O2
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide
• SMILES: CNC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C)NC(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H27Cl2FN4O2/c1-30-24(34)11-16(31-26(35)18-6-4-15(29)10-20(18)28)13-33-21-7-3-14(27)9-19(21)25-22-8-5-17(32(22)2)12-23(25)33/h3-4,6-7,9-10,16-17,22H,5,8,11-13H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: BXFYLMDBCBAAMJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide?

The IUPAC name of 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide (CID 51348477) is 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide is CNC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C)NC(=O)c1ccc(F)cc1Cl.

What is the InChIKey of 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide?

The InChIKey is BXFYLMDBCBAAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O2/c1-30-24(34)11-16(31-26(35)18-6-4-15(29)10-20(18)28)13-33-21-7-3-14(27)9-19(21)25-22-8-5-17(32(22)2)12-23(25)33/h3-4,6-7,9-10,16-17,22H,5,8,11-13H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide?

2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 517.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 51348477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).