2-(1,3-benzodioxol-5-ylmethyl)-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

C25H17N3O4 — CID 137185689

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-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
SMILESO=c1oc2ccccc2c2c1C(Cc1ccc3c(c1)OCO3)c1c(ccc3cn[nH]c13)N2
InChIInChI=1S/C25H17N3O4/c29-25-22-16(9-13-5-8-19-20(10-13)31-12-30-19)21-17(7-6-14-11-26-28-23(14)21)27-24(22)15-3-1-2-4-18(15)32-25/h1-8,10-11,16,27H,9,12H2,(H,26,28)
InChIKeyLVPLLPFEWQTTEO-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.83
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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 137185689) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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 CID137185689
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-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
SMILESO=c1oc2ccccc2c2c1C(Cc1ccc3c(c1)OCO3)c1c(ccc3cn[nH]c13)N2
InChIInChI=1S/C25H17N3O4/c29-25-22-16(9-13-5-8-19-20(10-13)31-12-30-19)21-17(7-6-14-11-26-28-23(14)21)27-24(22)15-3-1-2-4-18(15)32-25/h1-8,10-11,16,27H,9,12H2,(H,26,28)
InChIKeyLVPLLPFEWQTTEO-UHFFFAOYSA-N
XLogP4.83
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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 137185689) is 2-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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(Cc1ccc3c(c1)OCO3)c1c(ccc3cn[nH]c13)N2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-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 LVPLLPFEWQTTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c29-25-22-16(9-13-5-8-19-20(10-13)31-12-30-19)21-17(7-6-14-11-26-28-23(14)21)27-24(22)15-3-1-2-4-18(15)32-25/h1-8,10-11,16,27H,9,12H2,(H,26,28).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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 423.43 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-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 137185689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).