8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H30ClN5O — CID 46213247

IUPAC8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(C)OC1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(Cc2ccccn2)C3)CC1
InChIInChI=1S/C25H30ClN5O/c1-17(2)32-22-9-6-18(7-10-22)25-29-28-24-16-30(15-21-5-3-4-12-27-21)14-19-13-20(26)8-11-23(19)31(24)25/h3-5,8,11-13,17-18,22H,6-7,9-10,14-16H2,1-2H3
InChIKeyHWZMJWUHAJZWOY-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.28
Rot. Bonds5

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

8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46213247) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46213247
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC(C)OC1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(Cc2ccccn2)C3)CC1
InChIInChI=1S/C25H30ClN5O/c1-17(2)32-22-9-6-18(7-10-22)25-29-28-24-16-30(15-21-5-3-4-12-27-21)14-19-13-20(26)8-11-23(19)31(24)25/h3-5,8,11-13,17-18,22H,6-7,9-10,14-16H2,1-2H3
InChIKeyHWZMJWUHAJZWOY-UHFFFAOYSA-N
XLogP5.28
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46213247) is 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC(C)OC1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(Cc2ccccn2)C3)CC1.
What is the InChIKey of 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is HWZMJWUHAJZWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-17(2)32-22-9-6-18(7-10-22)25-29-28-24-16-30(15-21-5-3-4-12-27-21)14-19-13-20(26)8-11-23(19)31(24)25/h3-5,8,11-13,17-18,22H,6-7,9-10,14-16H2,1-2H3.
What are the key properties of 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 452.00 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-propan-2-yloxycyclohexyl)-5-(pyridin-2-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46213247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).