2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide

C20H18N4O3 — CID 87134779

IUPAC2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
SMILESNC(=O)c1cccccccccccc2ccccc2oonnnc1
InChIInChI=1S/C20H18N4O3/c21-20(25)18-14-9-7-5-3-1-2-4-6-8-12-17-13-10-11-15-19(17)26-27-24-23-22-16-18/h1-16H,(H2,21,25)/b2-1+,5-3+,6-4-,9-7-,12-8-,18-14+,22-16-,24-23-
InChIKeyNAXWWOAEJUFWFK-YSFCJVAMSA-N
MW362.39 g/mol
LogP3.81
Rot. Bonds1

About 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide

2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide (PubChem CID 87134779) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide.

Molecular Properties

Compound Name2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
PubChem CID87134779
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
SMILESNC(=O)c1cccccccccccc2ccccc2oonnnc1
InChIInChI=1S/C20H18N4O3/c21-20(25)18-14-9-7-5-3-1-2-4-6-8-12-17-13-10-11-15-19(17)26-27-24-23-22-16-18/h1-16H,(H2,21,25)/b2-1+,5-3+,6-4-,9-7-,12-8-,18-14+,22-16-,24-23-
InChIKeyNAXWWOAEJUFWFK-YSFCJVAMSA-N
XLogP3.81
TPSA108.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The IUPAC name of 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide (CID 87134779) is 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide.
What is the SMILES notation for 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The canonical SMILES for 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide is NC(=O)c1cccccccccccc2ccccc2oonnnc1.
What is the InChIKey of 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The InChIKey is NAXWWOAEJUFWFK-YSFCJVAMSA-N. The full InChI is InChI=1S/C20H18N4O3/c21-20(25)18-14-9-7-5-3-1-2-4-6-8-12-17-13-10-11-15-19(17)26-27-24-23-22-16-18/h1-16H,(H2,21,25)/b2-1+,5-3+,6-4-,9-7-,12-8-,18-14+,22-16-,24-23-.
What are the key properties of 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxa-4,5,6-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide is sourced from PubChem (CID 87134779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).