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

C24H23ClFN5O — CID 54577292

IUPAC3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C24H23ClFN5O/c1-30-12-16-10-17(25)6-9-20(16)31-22(13-30)27-28-24(31)15-4-2-14(3-5-15)23-19-8-7-18(26)11-21(19)32-29-23/h6-11,14-15H,2-5,12-13H2,1H3
InChIKeyHNXDVJPRMMTSOP-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.59
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]-6-fluoro-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]-6-fluoro-1,2-benzoxazole (PubChem CID 54577292) has the molecular formula C24H23ClFN5O and a molecular weight of 451.93 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]-6-fluoro-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]-6-fluoro-1,2-benzoxazole
PubChem CID54577292
Molecular FormulaC24H23ClFN5O
Molecular Weight451.93 g/mol
Exact Mass451.16
IUPAC Name3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C24H23ClFN5O/c1-30-12-16-10-17(25)6-9-20(16)31-22(13-30)27-28-24(31)15-4-2-14(3-5-15)23-19-8-7-18(26)11-21(19)32-29-23/h6-11,14-15H,2-5,12-13H2,1H3
InChIKeyHNXDVJPRMMTSOP-UHFFFAOYSA-N
XLogP5.59
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-6-fluoro-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]-6-fluoro-1,2-benzoxazole (CID 54577292) is 3-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-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]-6-fluoro-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]-6-fluoro-1,2-benzoxazole is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3noc4cc(F)ccc34)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]-6-fluoro-1,2-benzoxazole?
The InChIKey is HNXDVJPRMMTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O/c1-30-12-16-10-17(25)6-9-20(16)31-22(13-30)27-28-24(31)15-4-2-14(3-5-15)23-19-8-7-18(26)11-21(19)32-29-23/h6-11,14-15H,2-5,12-13H2,1H3.
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]-6-fluoro-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]-6-fluoro-1,2-benzoxazole has a molecular weight of 451.93 g/mol, XLogP of 5.59, 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]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 54577292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).