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

C29H23NO2 — CID 10573995

IUPAC(5S,6R)-3-benzhydryl-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)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23NO2/c31-27-25-24(20-10-4-1-5-11-20)21-16-18-29(25,19-17-21)28(32)30(27)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,21,24-26H/t21?,24-,25-,29?/m1/s1
InChIKeyKTWHCWQBZMSEGB-ASASSYCRSA-N
MW417.51 g/mol
LogP5.29
Rot. Bonds4

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

(5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione (PubChem CID 10573995) has the molecular formula C29H23NO2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione
PubChem CID10573995
Molecular FormulaC29H23NO2
Molecular Weight417.51 g/mol
Exact Mass417.17
IUPAC Name(5S,6R)-3-benzhydryl-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)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23NO2/c31-27-25-24(20-10-4-1-5-11-20)21-16-18-29(25,19-17-21)28(32)30(27)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,21,24-26H/t21?,24-,25-,29?/m1/s1
InChIKeyKTWHCWQBZMSEGB-ASASSYCRSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.29
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-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione
CID 102061857
(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one
CID 13045168
6,13-dibenzhydryl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 4561521
2-benzhydryl-4,4-dicyclopropyloxazetidin-3-one
CID 14787845
3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107863631
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylacetonitrile
CID 64835341
6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 140892299
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970
(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
18-benzhydryl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 123711063
1-[(3,4-dimethylphenyl)-phenylmethyl]pyrrolidine-2,5-dione
CID 25178848
(1R,2S,6R,7S)-2-methyl-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10401578

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
The IUPAC name of (5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione (CID 10573995) is (5S,6R)-3-benzhydryl-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-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
The canonical SMILES for (5S,6R)-3-benzhydryl-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)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
The InChIKey is KTWHCWQBZMSEGB-ASASSYCRSA-N. The full InChI is InChI=1S/C29H23NO2/c31-27-25-24(20-10-4-1-5-11-20)21-16-18-29(25,19-17-21)28(32)30(27)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,21,24-26H/t21?,24-,25-,29?/m1/s1.
What are the key properties of (5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione?
(5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione has a molecular weight of 417.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-benzhydryl-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione is sourced from PubChem (CID 10573995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).