2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one

C23H14ClN3O2 — CID 137019051

About 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one

2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one (PubChem CID 137019051) has the molecular formula C23H14ClN3O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
• PubChem CID: 137019051
• Molecular Formula: C23H14ClN3O2
• Molecular Weight: 399.84 g/mol
• Exact Mass: 399.08
• IUPAC Name: 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
• SMILES: O=c1oc2ccccc2c2c1C(c1cccc(Cl)c1)c1c(ccc3cn[nH]c13)N2
• InChI: InChI=1S/C23H14ClN3O2/c24-14-5-3-4-12(10-14)18-19-16(9-8-13-11-25-27-21(13)19)26-22-15-6-1-2-7-17(15)29-23(28)20(18)22/h1-11,18,26H,(H,25,27)
• InChIKey: DHWHAXJNDVEBCT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.84
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?

The IUPAC name of 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one (CID 137019051) is 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one.

What is the SMILES notation for 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?

The canonical SMILES for 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one is O=c1oc2ccccc2c2c1C(c1cccc(Cl)c1)c1c(ccc3cn[nH]c13)N2.

What is the InChIKey of 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?

The InChIKey is DHWHAXJNDVEBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O2/c24-14-5-3-4-12(10-14)18-19-16(9-8-13-11-25-27-21(13)19)26-22-15-6-1-2-7-17(15)29-23(28)20(18)22/h1-11,18,26H,(H,25,27).

What are the key properties of 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?

2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one has a molecular weight of 399.84 g/mol, XLogP of 5.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one is sourced from PubChem (CID 137019051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).