1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone

C24H25ClN4O2 — CID 46234114

IUPAC1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C24H25ClN4O2/c1-16(30)28-14-18-13-19(25)9-12-22(18)29-23(15-28)26-27-24(29)17-7-10-21(11-8-17)31-20-5-3-2-4-6-20/h2-6,9,12-13,17,21H,7-8,10-11,14-15H2,1H3
InChIKeyPZQAIPWCFHKCFU-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.89
Rot. Bonds3

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

1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone (PubChem CID 46234114) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone
PubChem CID46234114
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C24H25ClN4O2/c1-16(30)28-14-18-13-19(25)9-12-22(18)29-23(15-28)26-27-24(29)17-7-10-21(11-8-17)31-20-5-3-2-4-6-20/h2-6,9,12-13,17,21H,7-8,10-11,14-15H2,1H3
InChIKeyPZQAIPWCFHKCFU-UHFFFAOYSA-N
XLogP4.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone?
The IUPAC name of 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone (CID 46234114) is 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone?
The canonical SMILES for 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone is CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1.
What is the InChIKey of 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone?
The InChIKey is PZQAIPWCFHKCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-16(30)28-14-18-13-19(25)9-12-22(18)29-23(15-28)26-27-24(29)17-7-10-21(11-8-17)31-20-5-3-2-4-6-20/h2-6,9,12-13,17,21H,7-8,10-11,14-15H2,1H3.
What are the key properties of 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone?
1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone has a molecular weight of 436.94 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone is sourced from PubChem (CID 46234114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).