(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione

C33H25NO2 — CID 10766670

IUPAC(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
SMILESO=C1[C@@H]2C(c3ccccc3)(c3ccccc3)[C@@H]3C=C[C@@]2(C(=O)N1Cc1ccccc1)c1ccccc13
InChIInChI=1S/C33H25NO2/c35-30-29-32(31(36)34(30)22-23-12-4-1-5-13-23)21-20-28(26-18-10-11-19-27(26)32)33(29,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21,28-29H,22H2/t28-,29+,32-/m1/s1
InChIKeyZRSXMPTUAQLESI-VQCQPQSOSA-N
MW467.57 g/mol
LogP5.76
Rot. Bonds4

About (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione

(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione (PubChem CID 10766670) has the molecular formula C33H25NO2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione.

Molecular Properties

Compound Name(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
PubChem CID10766670
Molecular FormulaC33H25NO2
Molecular Weight467.57 g/mol
Exact Mass467.19
IUPAC Name(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
SMILESO=C1[C@@H]2C(c3ccccc3)(c3ccccc3)[C@@H]3C=C[C@@]2(C(=O)N1Cc1ccccc1)c1ccccc13
InChIInChI=1S/C33H25NO2/c35-30-29-32(31(36)34(30)22-23-12-4-1-5-13-23)21-20-28(26-18-10-11-19-27(26)32)33(29,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21,28-29H,22H2/t28-,29+,32-/m1/s1
InChIKeyZRSXMPTUAQLESI-VQCQPQSOSA-N
XLogP5.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
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'}

Analyze (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione with MolForge

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Related Compounds

(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
(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione
CID 11236643
(3R,3aS,6aS)-5-benzyl-3,3a-diphenyl-1,2,3,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 175865278
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
3-benzyl-5,5-diphenyl-1,3-oxazolidine-2,4-dione
CID 10904013
17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872928
(15S,19R)-17-benzyl-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1131185
(1S,2S,6R,7S)-4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98048114
3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione
CID 14838169

Frequently Asked Questions

What is the IUPAC name of (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
The IUPAC name of (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione (CID 10766670) is (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione.
What is the SMILES notation for (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
The canonical SMILES for (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione is O=C1[C@@H]2C(c3ccccc3)(c3ccccc3)[C@@H]3C=C[C@@]2(C(=O)N1Cc1ccccc1)c1ccccc13.
What is the InChIKey of (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
The InChIKey is ZRSXMPTUAQLESI-VQCQPQSOSA-N. The full InChI is InChI=1S/C33H25NO2/c35-30-29-32(31(36)34(30)22-23-12-4-1-5-13-23)21-20-28(26-18-10-11-19-27(26)32)33(29,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21,28-29H,22H2/t28-,29+,32-/m1/s1.
What are the key properties of (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione has a molecular weight of 467.57 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione is sourced from PubChem (CID 10766670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).