2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide

C22H20N4O2 — CID 68801038

IUPAC2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide
SMILESNC(=O)c1ccccccccccccc2ccccc2onnncc1
InChIInChI=1S/C22H20N4O2/c23-22(27)20-15-10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-16-21(19)28-26-25-24-18-17-20/h1-18H,(H2,23,27)/b3-1-,4-2+,7-5-,8-6-,13-9+,15-10+,20-17+,24-18+,26-25-
InChIKeyYAWTUSNCAGHOSH-YNBFXFOUSA-N
MW372.43 g/mol
LogP4.21
Rot. Bonds1

About 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide

2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide (PubChem CID 68801038) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide.

Molecular Properties

Compound Name2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide
PubChem CID68801038
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide
SMILESNC(=O)c1ccccccccccccc2ccccc2onnncc1
InChIInChI=1S/C22H20N4O2/c23-22(27)20-15-10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-16-21(19)28-26-25-24-18-17-20/h1-18H,(H2,23,27)/b3-1-,4-2+,7-5-,8-6-,13-9+,15-10+,20-17+,24-18+,26-25-
InChIKeyYAWTUSNCAGHOSH-YNBFXFOUSA-N
XLogP4.21
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide?
The IUPAC name of 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide (CID 68801038) is 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide.
What is the SMILES notation for 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide?
The canonical SMILES for 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide is NC(=O)c1ccccccccccccc2ccccc2onnncc1.
What is the InChIKey of 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide?
The InChIKey is YAWTUSNCAGHOSH-YNBFXFOUSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-22(27)20-15-10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-16-21(19)28-26-25-24-18-17-20/h1-18H,(H2,23,27)/b3-1-,4-2+,7-5-,8-6-,13-9+,15-10+,20-17+,24-18+,26-25-.
What are the key properties of 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide?
2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide is sourced from PubChem (CID 68801038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).