18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

C26H19Cl2N3O2 — CID 56967195

About 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (PubChem CID 56967195) has the molecular formula C26H19Cl2N3O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

Molecular Properties

• Compound Name: 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
• PubChem CID: 56967195
• Molecular Formula: C26H19Cl2N3O2
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.09
• IUPAC Name: 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
• SMILES: CN1c2cc(Cl)ccc2C(=O)N2CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccccc34)C21
• InChI: InChI=1S/C26H19Cl2N3O2/c1-29-22-14-17(28)10-11-20(22)26(33)30-13-12-19-18-4-2-3-5-21(18)31(23(19)24(29)30)25(32)15-6-8-16(27)9-7-15/h2-11,14,24H,12-13H2,1H3
• InChIKey: KKQLRJGOQUQLDA-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?

The IUPAC name of 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (CID 56967195) is 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

What is the SMILES notation for 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?

The canonical SMILES for 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is CN1c2cc(Cl)ccc2C(=O)N2CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccccc34)C21.

What is the InChIKey of 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?

The InChIKey is KKQLRJGOQUQLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2/c1-29-22-14-17(28)10-11-20(22)26(33)30-13-12-19-18-4-2-3-5-21(18)31(23(19)24(29)30)25(32)15-6-8-16(27)9-7-15/h2-11,14,24H,12-13H2,1H3.

What are the key properties of 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?

18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one has a molecular weight of 476.36 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 56967195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).