18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one

C23H11Cl2N3O2 — CID 16957123

About 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one

18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one (PubChem CID 16957123) has the molecular formula C23H11Cl2N3O2 and a molecular weight of 432.27 g/mol. Its IUPAC name is 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one.

Molecular Properties

• Compound Name: 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one
• PubChem CID: 16957123
• Molecular Formula: C23H11Cl2N3O2
• Molecular Weight: 432.27 g/mol
• Exact Mass: 431.02
• IUPAC Name: 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one
• SMILES: O=c1c2cc(Cl)ccc2oc2nc(-c3ccc(Cl)cc3)n3c4ccccc4nc3c12
• InChI: InChI=1S/C23H11Cl2N3O2/c24-13-7-5-12(6-8-13)21-27-23-19(20(29)15-11-14(25)9-10-18(15)30-23)22-26-16-3-1-2-4-17(16)28(21)22/h1-11H
• InChIKey: VVEWWMLXAQTANI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 60.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.27
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one?

The IUPAC name of 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one (CID 16957123) is 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one.

What is the SMILES notation for 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one?

The canonical SMILES for 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one is O=c1c2cc(Cl)ccc2oc2nc(-c3ccc(Cl)cc3)n3c4ccccc4nc3c12.

What is the InChIKey of 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one?

The InChIKey is VVEWWMLXAQTANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl2N3O2/c24-13-7-5-12(6-8-13)21-27-23-19(20(29)15-11-14(25)9-10-18(15)30-23)22-26-16-3-1-2-4-17(16)28(21)22/h1-11H.

What are the key properties of 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one?

18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one has a molecular weight of 432.27 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one is sourced from PubChem (CID 16957123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).