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

C25H29ClN4O — CID 46234273

IUPAC8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(C)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C25H29ClN4O/c1-17(2)29-15-19-14-20(26)10-13-23(19)30-24(16-29)27-28-25(30)18-8-11-22(12-9-18)31-21-6-4-3-5-7-21/h3-7,10,13-14,17-18,22H,8-9,11-12,15-16H2,1-2H3
InChIKeyMAZDHORHWAAWOC-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.75
Rot. Bonds4

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

8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46234273) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46234273
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(C)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C25H29ClN4O/c1-17(2)29-15-19-14-20(26)10-13-23(19)30-24(16-29)27-28-25(30)18-8-11-22(12-9-18)31-21-6-4-3-5-7-21/h3-7,10,13-14,17-18,22H,8-9,11-12,15-16H2,1-2H3
InChIKeyMAZDHORHWAAWOC-UHFFFAOYSA-N
XLogP5.75
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46234273) is 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC(C)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1.
What is the InChIKey of 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is MAZDHORHWAAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-17(2)29-15-19-14-20(26)10-13-23(19)30-24(16-29)27-28-25(30)18-8-11-22(12-9-18)31-21-6-4-3-5-7-21/h3-7,10,13-14,17-18,22H,8-9,11-12,15-16H2,1-2H3.
What are the key properties of 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 436.99 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-phenoxycyclohexyl)-5-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46234273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).