12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one

C23H14ClN3O2 — CID 137175909

IUPAC12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)Nc1nc3ccccc3n1-2
InChIInChI=1S/C23H14ClN3O2/c24-14-11-9-13(10-12-14)20-19-21(15-5-1-4-8-18(15)29-22(19)28)27-17-7-3-2-6-16(17)25-23(27)26-20/h1-12,20H,(H,25,26)
InChIKeyFIYOUJLHLTVDMB-UHFFFAOYSA-N
MW399.84 g/mol
LogP5.30
Rot. Bonds1

About 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one

12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one (PubChem CID 137175909) has the molecular formula C23H14ClN3O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one.

Molecular Properties

Compound Name12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one
PubChem CID137175909
Molecular FormulaC23H14ClN3O2
Molecular Weight399.84 g/mol
Exact Mass399.08
IUPAC Name12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one
SMILESO=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)Nc1nc3ccccc3n1-2
InChIInChI=1S/C23H14ClN3O2/c24-14-11-9-13(10-12-14)20-19-21(15-5-1-4-8-18(15)29-22(19)28)27-17-7-3-2-6-16(17)25-23(27)26-20/h1-12,20H,(H,25,26)
InChIKeyFIYOUJLHLTVDMB-UHFFFAOYSA-N
XLogP5.30
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one?
The IUPAC name of 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one (CID 137175909) is 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one.
What is the SMILES notation for 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one?
The canonical SMILES for 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one is O=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)Nc1nc3ccccc3n1-2.
What is the InChIKey of 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one?
The InChIKey is FIYOUJLHLTVDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O2/c24-14-11-9-13(10-12-14)20-19-21(15-5-1-4-8-18(15)29-22(19)28)27-17-7-3-2-6-16(17)25-23(27)26-20/h1-12,20H,(H,25,26).
What are the key properties of 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one?
12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one has a molecular weight of 399.84 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-15-oxa-2,9,11-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,16,18,20-octaen-14-one is sourced from PubChem (CID 137175909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).