(5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione

C23H18ClNO2 — CID 102061857

IUPAC(5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione
SMILESO=C1[C@H]2[C@H](c3ccccc3)C3C=CC2(C=C3)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO2/c24-18-8-6-15(7-9-18)14-25-21(26)20-19(16-4-2-1-3-5-16)17-10-12-23(20,13-11-17)22(25)27/h1-13,17,19-20H,14H2/t17?,19-,20-,23?/m1/s1
InChIKeyFWTFIUWXLBKCFM-RQOSSDEQSA-N
MW375.86 g/mol
LogP4.35
Rot. Bonds3

About (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione

(5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione (PubChem CID 102061857) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione
PubChem CID102061857
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name(5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione
SMILESO=C1[C@H]2[C@H](c3ccccc3)C3C=CC2(C=C3)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO2/c24-18-8-6-15(7-9-18)14-25-21(26)20-19(16-4-2-1-3-5-16)17-10-12-23(20,13-11-17)22(25)27/h1-13,17,19-20H,14H2/t17?,19-,20-,23?/m1/s1
InChIKeyFWTFIUWXLBKCFM-RQOSSDEQSA-N
XLogP4.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione
CID 10573995
(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98170872
(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
CID 10644179
(1R,3aS,6aS)-5-benzyl-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27778667
3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione
CID 19838634
(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40899215
(3S,4R)-1-benzyl-4-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,5-dione
CID 135004670
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98128335
(1R,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27870835
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
The IUPAC name of (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione (CID 102061857) is (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione.
What is the SMILES notation for (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
The canonical SMILES for (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione is O=C1[C@H]2[C@H](c3ccccc3)C3C=CC2(C=C3)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
The InChIKey is FWTFIUWXLBKCFM-RQOSSDEQSA-N. The full InChI is InChI=1S/C23H18ClNO2/c24-18-8-6-15(7-9-18)14-25-21(26)20-19(16-4-2-1-3-5-16)17-10-12-23(20,13-11-17)22(25)27/h1-13,17,19-20H,14H2/t17?,19-,20-,23?/m1/s1.
What are the key properties of (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
(5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione has a molecular weight of 375.86 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione is sourced from PubChem (CID 102061857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).