2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole

C20H22ClN5O — CID 54589168

IUPAC2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)o1
InChIInChI=1S/C20H22ClN5O/c1-12-9-23-20(27-12)14-4-2-13(3-5-14)19-25-24-18-11-22-10-15-8-16(21)6-7-17(15)26(18)19/h6-9,13-14,22H,2-5,10-11H2,1H3
InChIKeySMBNGUUYINRQJY-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.26
Rot. Bonds2

About 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole

2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole (PubChem CID 54589168) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
PubChem CID54589168
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)o1
InChIInChI=1S/C20H22ClN5O/c1-12-9-23-20(27-12)14-4-2-13(3-5-14)19-25-24-18-11-22-10-15-8-16(21)6-7-17(15)26(18)19/h6-9,13-14,22H,2-5,10-11H2,1H3
InChIKeySMBNGUUYINRQJY-UHFFFAOYSA-N
XLogP4.26
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole with MolForge

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Related Compounds

8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70334067
8-chloro-1-(4-pyrimidin-2-ylcyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493212
8-chloro-1-(4-ethoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 67369731
8-chloro-1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46235656
8-chloro-1-(4-cyclopentyloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213442
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-ethyl-1,2-oxazole;hydrochloride
CID 67460839
1-(4-butan-2-yloxycyclohexyl)-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213312
8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46234751
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-[1,2]oxazolo[4,5-b]pyridine
CID 54577505
2-[4-(5-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole
CID 87411228
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]benzonitrile;hydrochloride
CID 67435040
8-chloro-1-[4-(4,4,4-trifluorobutan-2-yloxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 68594571

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole (CID 54589168) is 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole is Cc1cnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)o1.
What is the InChIKey of 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
The InChIKey is SMBNGUUYINRQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-12-9-23-20(27-12)14-4-2-13(3-5-14)19-25-24-18-11-22-10-15-8-16(21)6-7-17(15)26(18)19/h6-9,13-14,22H,2-5,10-11H2,1H3.
What are the key properties of 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole?
2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole has a molecular weight of 383.88 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 54589168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).