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

C23H23Cl2N5O — CID 54577071

IUPAC3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole;hydrochloride
SMILESCl.Clc1ccc2c(c1)CNCc1nnc(C3CCC(c4noc5ccccc45)CC3)n1-2
InChIInChI=1S/C23H22ClN5O.ClH/c24-17-9-10-19-16(11-17)12-25-13-21-26-27-23(29(19)21)15-7-5-14(6-8-15)22-18-3-1-2-4-20(18)30-28-22;/h1-4,9-11,14-15,25H,5-8,12-13H2;1H
InChIKeyRXMQACVAKJCECJ-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.53
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-benzoxazole;hydrochloride

3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole;hydrochloride (PubChem CID 54577071) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 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-benzoxazole;hydrochloride.

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-benzoxazole;hydrochloride
PubChem CID54577071
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole;hydrochloride
SMILESCl.Clc1ccc2c(c1)CNCc1nnc(C3CCC(c4noc5ccccc45)CC3)n1-2
InChIInChI=1S/C23H22ClN5O.ClH/c24-17-9-10-19-16(11-17)12-25-13-21-26-27-23(29(19)21)15-7-5-14(6-8-15)22-18-3-1-2-4-20(18)30-28-22;/h1-4,9-11,14-15,25H,5-8,12-13H2;1H
InChIKeyRXMQACVAKJCECJ-UHFFFAOYSA-N
XLogP5.53
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole;hydrochloride 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-benzoxazole;hydrochloride?
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-benzoxazole;hydrochloride (CID 54577071) is 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole;hydrochloride.
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-benzoxazole;hydrochloride?
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-benzoxazole;hydrochloride is Cl.Clc1ccc2c(c1)CNCc1nnc(C3CCC(c4noc5ccccc45)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-benzoxazole;hydrochloride?
The InChIKey is RXMQACVAKJCECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O.ClH/c24-17-9-10-19-16(11-17)12-25-13-21-26-27-23(29(19)21)15-7-5-14(6-8-15)22-18-3-1-2-4-20(18)30-28-22;/h1-4,9-11,14-15,25H,5-8,12-13H2;1H.
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-benzoxazole;hydrochloride?
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole;hydrochloride has a molecular weight of 456.38 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-benzoxazole;hydrochloride is sourced from PubChem (CID 54577071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).