11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile

C21H8N4O3 — CID 1379855

IUPAC11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)NC4=O
InChIInChI=1S/C21H8N4O3/c22-8-9-1-6-15-14(7-9)23-18-10-2-3-11-17-12(20(27)24-19(11)26)4-5-13(16(10)17)21(28)25(15)18/h1-7H,(H,24,26,27)
InChIKeyTVYODWQVOOOSCM-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.35
Rot. Bonds

About 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile

11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile (PubChem CID 1379855) has the molecular formula C21H8N4O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile.

Molecular Properties

Compound Name11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile
PubChem CID1379855
Molecular FormulaC21H8N4O3
Molecular Weight364.32 g/mol
Exact Mass364.06
IUPAC Name11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)NC4=O
InChIInChI=1S/C21H8N4O3/c22-8-9-1-6-15-14(7-9)23-18-10-2-3-11-17-12(20(27)24-19(11)26)4-5-13(16(10)17)21(28)25(15)18/h1-7H,(H,24,26,27)
InChIKeyTVYODWQVOOOSCM-UHFFFAOYSA-N
XLogP2.35
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile?
The IUPAC name of 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile (CID 1379855) is 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile.
What is the SMILES notation for 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile?
The canonical SMILES for 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile is N#Cc1ccc2c(c1)nc1c3ccc4c5c(ccc(c(=O)n21)c53)C(=O)NC4=O.
What is the InChIKey of 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile?
The InChIKey is TVYODWQVOOOSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8N4O3/c22-8-9-1-6-15-14(7-9)23-18-10-2-3-11-17-12(20(27)24-19(11)26)4-5-13(16(10)17)21(28)25(15)18/h1-7H,(H,24,26,27).
What are the key properties of 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile?
11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile has a molecular weight of 364.32 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-6-carbonitrile is sourced from PubChem (CID 1379855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).