4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile

C26H22ClN5O2 — CID 137060444

IUPAC4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CC/C=C\CC(=O)Nc4cc(Cl)ccc4-c4cc(n3n4)C2=O)cc1
InChIInChI=1S/C26H22ClN5O2/c27-19-10-11-21-22(12-19)29-25(33)5-3-1-2-4-20-16-31(15-18-8-6-17(14-28)7-9-18)26(34)24-13-23(21)30-32(20)24/h1,3,6-13,20H,2,4-5,15-16H2,(H,29,33)/b3-1-
InChIKeyZQQGPENJVNJIIM-IWQZZHSRSA-N
MW471.95 g/mol
LogP4.95
Rot. Bonds2

About 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile

4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile (PubChem CID 137060444) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile
PubChem CID137060444
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CC/C=C\CC(=O)Nc4cc(Cl)ccc4-c4cc(n3n4)C2=O)cc1
InChIInChI=1S/C26H22ClN5O2/c27-19-10-11-21-22(12-19)29-25(33)5-3-1-2-4-20-16-31(15-18-8-6-17(14-28)7-9-18)26(34)24-13-23(21)30-32(20)24/h1,3,6-13,20H,2,4-5,15-16H2,(H,29,33)/b3-1-
InChIKeyZQQGPENJVNJIIM-IWQZZHSRSA-N
XLogP4.95
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile (CID 137060444) is 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3CC/C=C\CC(=O)Nc4cc(Cl)ccc4-c4cc(n3n4)C2=O)cc1.
What is the InChIKey of 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile?
The InChIKey is ZQQGPENJVNJIIM-IWQZZHSRSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c27-19-10-11-21-22(12-19)29-25(33)5-3-1-2-4-20-16-31(15-18-8-6-17(14-28)7-9-18)26(34)24-13-23(21)30-32(20)24/h1,3,6-13,20H,2,4-5,15-16H2,(H,29,33)/b3-1-.
What are the key properties of 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile?
4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile has a molecular weight of 471.95 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile is sourced from PubChem (CID 137060444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).