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

C24H24ClN5O — CID 54577073

IUPAC3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4ccccc34)CC2)C1
InChIInChI=1S/C24H24ClN5O/c1-29-13-17-12-18(25)10-11-20(17)30-22(14-29)26-27-24(30)16-8-6-15(7-9-16)23-19-4-2-3-5-21(19)31-28-23/h2-5,10-12,15-16H,6-9,13-14H2,1H3
InChIKeyIFZODESKZWLSIF-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.45
Rot. Bonds2

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

3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole (PubChem CID 54577073) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole
PubChem CID54577073
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4ccccc34)CC2)C1
InChIInChI=1S/C24H24ClN5O/c1-29-13-17-12-18(25)10-11-20(17)30-22(14-29)26-27-24(30)16-8-6-15(7-9-16)23-19-4-2-3-5-21(19)31-28-23/h2-5,10-12,15-16H,6-9,13-14H2,1H3
InChIKeyIFZODESKZWLSIF-UHFFFAOYSA-N
XLogP5.45
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole?
The IUPAC name of 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole (CID 54577073) is 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4ccccc34)CC2)C1.
What is the InChIKey of 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole?
The InChIKey is IFZODESKZWLSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c1-29-13-17-12-18(25)10-11-20(17)30-22(14-29)26-27-24(30)16-8-6-15(7-9-16)23-19-4-2-3-5-21(19)31-28-23/h2-5,10-12,15-16H,6-9,13-14H2,1H3.
What are the key properties of 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole?
3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole has a molecular weight of 433.94 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-1,2-benzoxazole is sourced from PubChem (CID 54577073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).