ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate

C26H23ClN4O2 — CID 139054303

IUPACethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C)CC(c3ccccc3)=Nc3ccccc3N12
InChIInChI=1S/C26H23ClN4O2/c1-3-33-25(32)24-29-31(20-15-13-19(27)14-16-20)26(2)17-22(18-9-5-4-6-10-18)28-21-11-7-8-12-23(21)30(24)26/h4-16H,3,17H2,1-2H3/t26-/m1/s1
InChIKeyKDXJHWSWDWMQTM-AREMUKBSSA-N
MW458.95 g/mol
LogP5.78
Rot. Bonds4

About ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate

ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate (PubChem CID 139054303) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate
PubChem CID139054303
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Nameethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C)CC(c3ccccc3)=Nc3ccccc3N12
InChIInChI=1S/C26H23ClN4O2/c1-3-33-25(32)24-29-31(20-15-13-19(27)14-16-20)26(2)17-22(18-9-5-4-6-10-18)28-21-11-7-8-12-23(21)30(24)26/h4-16H,3,17H2,1-2H3/t26-/m1/s1
InChIKeyKDXJHWSWDWMQTM-AREMUKBSSA-N
XLogP5.78
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate?
The IUPAC name of ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate (CID 139054303) is ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate.
What is the SMILES notation for ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate?
The canonical SMILES for ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C)CC(c3ccccc3)=Nc3ccccc3N12.
What is the InChIKey of ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate?
The InChIKey is KDXJHWSWDWMQTM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-3-33-25(32)24-29-31(20-15-13-19(27)14-16-20)26(2)17-22(18-9-5-4-6-10-18)28-21-11-7-8-12-23(21)30(24)26/h4-16H,3,17H2,1-2H3/t26-/m1/s1.
What are the key properties of ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate?
ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR)-3-(4-chlorophenyl)-3a-methyl-5-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate is sourced from PubChem (CID 139054303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).