4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

C24H18N2O2 — CID 126373542

IUPAC4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C24H18N2O2/c1-14(16-5-3-2-4-6-16)20-18-11-12-19(20)22-21(18)23(27)26(24(22)28)17-9-7-15(13-25)8-10-17/h2-12,18-19,21-22H,1H3/t18-,19-,21-,22-/m1/s1
InChIKeyRSXOGLUTSSUIDL-UGESXGAOSA-N
MW366.42 g/mol
LogP3.95
Rot. Bonds2

About 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile

4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (PubChem CID 126373542) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
PubChem CID126373542
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C24H18N2O2/c1-14(16-5-3-2-4-6-16)20-18-11-12-19(20)22-21(18)23(27)26(24(22)28)17-9-7-15(13-25)8-10-17/h2-12,18-19,21-22H,1H3/t18-,19-,21-,22-/m1/s1
InChIKeyRSXOGLUTSSUIDL-UGESXGAOSA-N
XLogP3.95
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154
(1S,2S,6S,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378582
(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378591
(1S,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402
(1S,2S,6S,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378399
4-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzonitrile
CID 56695839
ethyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126373935
(1R,2S,6R,7R)-4-(3-acetylphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378718
(1R,2S,6R,7R)-4-(3-methoxyphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378089
(1S,2S,6S,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374137
(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374133
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The IUPAC name of 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile (CID 126373542) is 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The canonical SMILES for 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12)c1ccccc1.
What is the InChIKey of 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
The InChIKey is RSXOGLUTSSUIDL-UGESXGAOSA-N. The full InChI is InChI=1S/C24H18N2O2/c1-14(16-5-3-2-4-6-16)20-18-11-12-19(20)22-21(18)23(27)26(24(22)28)17-9-7-15(13-25)8-10-17/h2-12,18-19,21-22H,1H3/t18-,19-,21-,22-/m1/s1.
What are the key properties of 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile?
4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6R,7S)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile is sourced from PubChem (CID 126373542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).