8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H26ClFN6O — CID 137485200

IUPAC8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1
InChIInChI=1S/C24H26ClFN6O/c1-33-21-11-18(26)12-27-24(21)30-8-6-15(7-9-30)23-29-28-22-14-31(19-3-4-19)13-16-10-17(25)2-5-20(16)32(22)23/h2,5,10-12,15,19H,3-4,6-9,13-14H2,1H3
InChIKeyGBXJVVXZPAVELJ-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.33
Rot. Bonds4

About 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485200) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485200
Molecular FormulaC24H26ClFN6O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC Name8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1
InChIInChI=1S/C24H26ClFN6O/c1-33-21-11-18(26)12-27-24(21)30-8-6-15(7-9-30)23-29-28-22-14-31(19-3-4-19)13-16-10-17(25)2-5-20(16)32(22)23/h2,5,10-12,15,19H,3-4,6-9,13-14H2,1H3
InChIKeyGBXJVVXZPAVELJ-UHFFFAOYSA-N
XLogP4.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485200) is 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2CC2)C3)CC1.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GBXJVVXZPAVELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-33-21-11-18(26)12-27-24(21)30-8-6-15(7-9-30)23-29-28-22-14-31(19-3-4-19)13-16-10-17(25)2-5-20(16)32(22)23/h2,5,10-12,15,19H,3-4,6-9,13-14H2,1H3.
What are the key properties of 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 468.96 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopropyl-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).