4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile

C27H25N3O2 — CID 24854136

IUPAC4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile
SMILESN#Cc1ccc(C2[C@@H]3[C@H]4C[C@@H](CC[C@H]3ON2c2ccccc2)ON4c2ccccc2)cc1
InChIInChI=1S/C27H25N3O2/c28-18-19-11-13-20(14-12-19)27-26-24-17-23(31-29(24)21-7-3-1-4-8-21)15-16-25(26)32-30(27)22-9-5-2-6-10-22/h1-14,23-27H,15-17H2/t23-,24-,25-,26-,27?/m1/s1
InChIKeyVJKBBDXLXVASCZ-OGJKZRMOSA-N
MW423.52 g/mol
LogP5.41
Rot. Bonds3

About 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile

4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile (PubChem CID 24854136) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile
PubChem CID24854136
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile
SMILESN#Cc1ccc(C2[C@@H]3[C@H]4C[C@@H](CC[C@H]3ON2c2ccccc2)ON4c2ccccc2)cc1
InChIInChI=1S/C27H25N3O2/c28-18-19-11-13-20(14-12-19)27-26-24-17-23(31-29(24)21-7-3-1-4-8-21)15-16-25(26)32-30(27)22-9-5-2-6-10-22/h1-14,23-27H,15-17H2/t23-,24-,25-,26-,27?/m1/s1
InChIKeyVJKBBDXLXVASCZ-OGJKZRMOSA-N
XLogP5.41
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile with MolForge

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Related Compounds

4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 100883825
4-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 27819882
4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
CID 124770537
4-[(3S,3aS,6aS)-5-naphthalen-1-yl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
CID 100888078
4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
CID 53342492
4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
CID 98362003
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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile?
The IUPAC name of 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile (CID 24854136) is 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile?
The canonical SMILES for 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile is N#Cc1ccc(C2[C@@H]3[C@H]4C[C@@H](CC[C@H]3ON2c2ccccc2)ON4c2ccccc2)cc1.
What is the InChIKey of 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile?
The InChIKey is VJKBBDXLXVASCZ-OGJKZRMOSA-N. The full InChI is InChI=1S/C27H25N3O2/c28-18-19-11-13-20(14-12-19)27-26-24-17-23(31-29(24)21-7-3-1-4-8-21)15-16-25(26)32-30(27)22-9-5-2-6-10-22/h1-14,23-27H,15-17H2/t23-,24-,25-,26-,27?/m1/s1.
What are the key properties of 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile?
4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile has a molecular weight of 423.52 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile is sourced from PubChem (CID 24854136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).