ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate

C23H20ClN3O2 — CID 123583354

IUPACethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)C1CC12C=C(c1ccc(Cl)cc1)c1ccccc1-n1c(C)nnc12
InChIInChI=1S/C23H20ClN3O2/c1-3-29-21(28)19-13-23(19)12-18(15-8-10-16(24)11-9-15)17-6-4-5-7-20(17)27-14(2)25-26-22(23)27/h4-12,19H,3,13H2,1-2H3
InChIKeyWKJHSJPXDYNNMU-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.50
Rot. Bonds3

About ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate

ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate (PubChem CID 123583354) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate
PubChem CID123583354
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Nameethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)C1CC12C=C(c1ccc(Cl)cc1)c1ccccc1-n1c(C)nnc12
InChIInChI=1S/C23H20ClN3O2/c1-3-29-21(28)19-13-23(19)12-18(15-8-10-16(24)11-9-15)17-6-4-5-7-20(17)27-14(2)25-26-22(23)27/h4-12,19H,3,13H2,1-2H3
InChIKeyWKJHSJPXDYNNMU-UHFFFAOYSA-N
XLogP4.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate (CID 123583354) is ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate is CCOC(=O)C1CC12C=C(c1ccc(Cl)cc1)c1ccccc1-n1c(C)nnc12.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate?
The InChIKey is WKJHSJPXDYNNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-3-29-21(28)19-13-23(19)12-18(15-8-10-16(24)11-9-15)17-6-4-5-7-20(17)27-14(2)25-26-22(23)27/h4-12,19H,3,13H2,1-2H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate?
ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate has a molecular weight of 405.89 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-1-methylspiro[[1,2,4]triazolo[4,3-a][1]benzazepine-4,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 123583354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).