(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H20ClNO2 — CID 1040305

IUPAC(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20ClNO2/c29-21-13-7-8-14-22(21)30-27(31)25-19-15-16-20(26(25)28(30)32)24(19)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,19-20,25-26H/t19-,20+,25-,26+
InChIKeyBRIOINWOBOGTMV-SSVHHLKVSA-N
MW437.93 g/mol
LogP5.76
Rot. Bonds3

About (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 1040305) has the molecular formula C28H20ClNO2 and a molecular weight of 437.93 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID1040305
Molecular FormulaC28H20ClNO2
Molecular Weight437.93 g/mol
Exact Mass437.12
IUPAC Name(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H20ClNO2/c29-21-13-7-8-14-22(21)30-27(31)25-19-15-16-20(26(25)28(30)32)24(19)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,19-20,25-26H/t19-,20+,25-,26+
InChIKeyBRIOINWOBOGTMV-SSVHHLKVSA-N
XLogP5.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.76
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

methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98070856
(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208339
(1R,2R,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208340
(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,3,4,5,6-pentafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722702
ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 26962217
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(1R,2S,6S,7R)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198979
(1R,2S,6S,7S)-10-benzhydrylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27138479
(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126372193
(1R,2S,6S,7R)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722700
(1S,2R,6R,7S)-10-benzhydrylidene-4-(2,4,6-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98159063
(1S,2S,6R,7R)-10-[bis(4-fluorophenyl)methylidene]-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51682791

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 1040305) is (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)[C@@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BRIOINWOBOGTMV-SSVHHLKVSA-N. The full InChI is InChI=1S/C28H20ClNO2/c29-21-13-7-8-14-22(21)30-27(31)25-19-15-16-20(26(25)28(30)32)24(19)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,19-20,25-26H/t19-,20+,25-,26+.
What are the key properties of (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 437.93 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 1040305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).