2-(4-methylphenyl)-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

C24H17N3O2 — CID 137185692

IUPAC2-(4-methylphenyl)-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
SMILESCc1ccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4cn[nH]c4c32)cc1
InChIInChI=1S/C24H17N3O2/c1-13-6-8-14(9-7-13)19-20-17(11-10-15-12-25-27-22(15)20)26-23-16-4-2-3-5-18(16)29-24(28)21(19)23/h2-12,19,26H,1H3,(H,25,27)
InChIKeyCKVZLJYAOJQXEY-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.21
Rot. Bonds1

About 2-(4-methylphenyl)-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-(4-methylphenyl)-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 137185692) has the molecular formula C24H17N3O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-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 Name2-(4-methylphenyl)-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 CID137185692
Molecular FormulaC24H17N3O2
Molecular Weight379.42 g/mol
Exact Mass379.13
IUPAC Name2-(4-methylphenyl)-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
SMILESCc1ccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4cn[nH]c4c32)cc1
InChIInChI=1S/C24H17N3O2/c1-13-6-8-14(9-7-13)19-20-17(11-10-15-12-25-27-22(15)20)26-23-16-4-2-3-5-18(16)29-24(28)21(19)23/h2-12,19,26H,1H3,(H,25,27)
InChIKeyCKVZLJYAOJQXEY-UHFFFAOYSA-N
XLogP5.21
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-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-(4-methylphenyl)-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 137185692) is 2-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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 Cc1ccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4cn[nH]c4c32)cc1.
What is the InChIKey of 2-(4-methylphenyl)-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 CKVZLJYAOJQXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2/c1-13-6-8-14(9-7-13)19-20-17(11-10-15-12-25-27-22(15)20)26-23-16-4-2-3-5-18(16)29-24(28)21(19)23/h2-12,19,26H,1H3,(H,25,27).
What are the key properties of 2-(4-methylphenyl)-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-(4-methylphenyl)-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 379.42 g/mol, XLogP of 5.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-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 137185692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).