4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile

C21H18N2O2 — CID 58779454

IUPAC4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1
InChIInChI=1S/C21H18N2O2/c22-9-10-1-5-13(6-2-10)23-20(24)18-14-8-15(19(18)21(23)25)17-12-4-3-11(7-12)16(14)17/h1-6,11-12,14-19H,7-8H2
InChIKeyUWXFMEDSIFFXGV-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.75
Rot. Bonds1

About 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile

4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile (PubChem CID 58779454) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile.

Molecular Properties

Compound Name4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile
PubChem CID58779454
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1
InChIInChI=1S/C21H18N2O2/c22-9-10-1-5-13(6-2-10)23-20(24)18-14-8-15(19(18)21(23)25)17-12-4-3-11(7-12)16(14)17/h1-6,11-12,14-19H,7-8H2
InChIKeyUWXFMEDSIFFXGV-UHFFFAOYSA-N
XLogP2.75
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 124832191
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid
CID 6420984
4-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 741431
4-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzonitrile
CID 56695839
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
4-[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98068465
4-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzonitrile
CID 98197954
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98210816
(1R,2R,6S,7R)-4-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117699

Frequently Asked Questions

What is the IUPAC name of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile?
The IUPAC name of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile (CID 58779454) is 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile.
What is the SMILES notation for 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile?
The canonical SMILES for 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile is N#Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1.
What is the InChIKey of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile?
The InChIKey is UWXFMEDSIFFXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c22-9-10-1-5-13(6-2-10)23-20(24)18-14-8-15(19(18)21(23)25)17-12-4-3-11(7-12)16(14)17/h1-6,11-12,14-19H,7-8H2.
What are the key properties of 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile?
4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile is sourced from PubChem (CID 58779454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).