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

C22H21ClN6O — CID 54577505

IUPAC3-[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
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCC(c4noc5cccnc45)CC3)n1-2
InChIInChI=1S/C22H21ClN6O/c23-16-7-8-17-15(10-16)11-24-12-19-26-27-22(29(17)19)14-5-3-13(4-6-14)20-21-18(30-28-20)2-1-9-25-21/h1-2,7-10,13-14,24H,3-6,11-12H2
InChIKeyDHEOGVSNYZXFOX-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.50
Rot. Bonds2

About 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

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 (PubChem CID 54577505) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID54577505
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name3-[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
SMILESClc1ccc2c(c1)CNCc1nnc(C3CCC(c4noc5cccnc45)CC3)n1-2
InChIInChI=1S/C22H21ClN6O/c23-16-7-8-17-15(10-16)11-24-12-19-26-27-22(29(17)19)14-5-3-13(4-6-14)20-21-18(30-28-20)2-1-9-25-21/h1-2,7-10,13-14,24H,3-6,11-12H2
InChIKeyDHEOGVSNYZXFOX-UHFFFAOYSA-N
XLogP4.50
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2c(c1)CNCc1nnc(C3CCC(c4noc5cccnc45)CC3)n1-2.
What is the InChIKey of 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?
The InChIKey is DHEOGVSNYZXFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c23-16-7-8-17-15(10-16)11-24-12-19-26-27-22(29(17)19)14-5-3-13(4-6-14)20-21-18(30-28-20)2-1-9-25-21/h1-2,7-10,13-14,24H,3-6,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 420.90 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54577505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).