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

C20H19N5O2 — CID 69109582

IUPAC2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
SMILESNC(=O)c1cccccccccccc2ccccc2o[nH]nnnc1
InChIInChI=1S/C20H19N5O2/c21-20(26)18-14-9-7-5-3-1-2-4-6-8-12-17-13-10-11-15-19(17)27-25-24-23-22-16-18/h1-16H,(H2,21,26)(H,23,25)/b2-1-,5-3-,6-4-,9-7-,12-8-,18-14-,22-16+
InChIKeyKKWRDEYTRMQREK-UFZCDLQASA-N
MW361.41 g/mol
LogP3.54
Rot. Bonds1

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

2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide (PubChem CID 69109582) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide.

Molecular Properties

Compound Name2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
PubChem CID69109582
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
SMILESNC(=O)c1cccccccccccc2ccccc2o[nH]nnnc1
InChIInChI=1S/C20H19N5O2/c21-20(26)18-14-9-7-5-3-1-2-4-6-8-12-17-13-10-11-15-19(17)27-25-24-23-22-16-18/h1-16H,(H2,21,26)(H,23,25)/b2-1-,5-3-,6-4-,9-7-,12-8-,18-14-,22-16+
InChIKeyKKWRDEYTRMQREK-UFZCDLQASA-N
XLogP3.54
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-oxa-3,4,5,6-tetrazabicyclo[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-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The IUPAC name of 2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide (CID 69109582) is 2-oxa-3,4,5,6-tetrazabicyclo[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-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The canonical SMILES for 2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide is NC(=O)c1cccccccccccc2ccccc2o[nH]nnnc1.
What is the InChIKey of 2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The InChIKey is KKWRDEYTRMQREK-UFZCDLQASA-N. The full InChI is InChI=1S/C20H19N5O2/c21-20(26)18-14-9-7-5-3-1-2-4-6-8-12-17-13-10-11-15-19(17)27-25-24-23-22-16-18/h1-16H,(H2,21,26)(H,23,25)/b2-1-,5-3-,6-4-,9-7-,12-8-,18-14-,22-16+.
What are the key properties of 2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide is sourced from PubChem (CID 69109582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).