8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

C23H26Cl2N4O2 — CID 46234751

IUPAC8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCOc1cccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1.Cl
InChIInChI=1S/C23H25ClN4O2.ClH/c1-29-19-3-2-4-20(12-19)30-18-8-5-15(6-9-18)23-27-26-22-14-25-13-16-11-17(24)7-10-21(16)28(22)23;/h2-4,7,10-12,15,18,25H,5-6,8-9,13-14H2,1H3;1H
InChIKeyBERLGOYKHPZQKW-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.06
Rot. Bonds4

About 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 46234751) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
PubChem CID46234751
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Name8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCOc1cccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1.Cl
InChIInChI=1S/C23H25ClN4O2.ClH/c1-29-19-3-2-4-20(12-19)30-18-8-5-15(6-9-18)23-27-26-22-14-25-13-16-11-17(24)7-10-21(16)28(22)23;/h2-4,7,10-12,15,18,25H,5-6,8-9,13-14H2,1H3;1H
InChIKeyBERLGOYKHPZQKW-UHFFFAOYSA-N
XLogP5.06
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 46234751) is 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is COc1cccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)c1.Cl.
What is the InChIKey of 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The InChIKey is BERLGOYKHPZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2.ClH/c1-29-19-3-2-4-20(12-19)30-18-8-5-15(6-9-18)23-27-26-22-14-25-13-16-11-17(24)7-10-21(16)28(22)23;/h2-4,7,10-12,15,18,25H,5-6,8-9,13-14H2,1H3;1H.
What are the key properties of 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 461.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 46234751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).