2-(3-methoxyphenyl)-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

C24H17N3O3 — CID 137019054

IUPAC2-(3-methoxyphenyl)-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
SMILESCOc1cccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4cn[nH]c4c32)c1
InChIInChI=1S/C24H17N3O3/c1-29-15-6-4-5-13(11-15)19-20-17(10-9-14-12-25-27-22(14)20)26-23-16-7-2-3-8-18(16)30-24(28)21(19)23/h2-12,19,26H,1H3,(H,25,27)
InChIKeyZOZFTGNDSUHSGX-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.92
Rot. Bonds2

About 2-(3-methoxyphenyl)-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-methoxyphenyl)-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 137019054) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 CID137019054
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name2-(3-methoxyphenyl)-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
SMILESCOc1cccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4cn[nH]c4c32)c1
InChIInChI=1S/C24H17N3O3/c1-29-15-6-4-5-13(11-15)19-20-17(10-9-14-12-25-27-22(14)20)26-23-16-7-2-3-8-18(16)30-24(28)21(19)23/h2-12,19,26H,1H3,(H,25,27)
InChIKeyZOZFTGNDSUHSGX-UHFFFAOYSA-N
XLogP4.92
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-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-methoxyphenyl)-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 137019054) is 2-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 COc1cccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4cn[nH]c4c32)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-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 ZOZFTGNDSUHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-29-15-6-4-5-13(11-15)19-20-17(10-9-14-12-25-27-22(14)20)26-23-16-7-2-3-8-18(16)30-24(28)21(19)23/h2-12,19,26H,1H3,(H,25,27).
What are the key properties of 2-(3-methoxyphenyl)-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-methoxyphenyl)-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 395.42 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-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 137019054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).