2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one

C24H17N3O4 — CID 164576350

IUPAC2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
SMILESCOc1ccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4[nH]ncc4c32)cc1O
InChIInChI=1S/C24H17N3O4/c1-30-19-9-6-12(10-17(19)28)20-21-14-11-25-27-15(14)7-8-16(21)26-23-13-4-2-3-5-18(13)31-24(29)22(20)23/h2-11,20,26,28H,1H3,(H,25,27)
InChIKeyQGHTYFWLNGQLQD-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.62
Rot. Bonds2

About 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one

2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one (PubChem CID 164576350) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
PubChem CID164576350
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
SMILESCOc1ccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4[nH]ncc4c32)cc1O
InChIInChI=1S/C24H17N3O4/c1-30-19-9-6-12(10-17(19)28)20-21-14-11-25-27-15(14)7-8-16(21)26-23-13-4-2-3-5-18(13)31-24(29)22(20)23/h2-11,20,26,28H,1H3,(H,25,27)
InChIKeyQGHTYFWLNGQLQD-UHFFFAOYSA-N
XLogP4.62
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one (CID 164576350) is 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one is COc1ccc(C2c3c(c4ccccc4oc3=O)Nc3ccc4[nH]ncc4c32)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one?
The InChIKey is QGHTYFWLNGQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-30-19-9-6-12(10-17(19)28)20-21-14-11-25-27-15(14)7-8-16(21)26-23-13-4-2-3-5-18(13)31-24(29)22(20)23/h2-11,20,26,28H,1H3,(H,25,27).
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one?
2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one has a molecular weight of 411.42 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one is sourced from PubChem (CID 164576350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).