[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone

C22H21ClFN5O — CID 70589436

IUPAC[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1C=C2CN=C(c3ccccc3F)c3cc(Cl)ccc3N2N1
InChIInChI=1S/C22H21ClFN5O/c23-15-8-9-20-18(12-15)21(17-6-2-3-7-19(17)24)25-13-16-14-28(26-29(16)20)22(30)27-10-4-1-5-11-27/h2-3,6-9,12,14,26H,1,4-5,10-11,13H2
InChIKeyQNXYWUNCGIBQLW-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.32
Rot. Bonds1

About [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone

[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone (PubChem CID 70589436) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone
PubChem CID70589436
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1C=C2CN=C(c3ccccc3F)c3cc(Cl)ccc3N2N1
InChIInChI=1S/C22H21ClFN5O/c23-15-8-9-20-18(12-15)21(17-6-2-3-7-19(17)24)25-13-16-14-28(26-29(16)20)22(30)27-10-4-1-5-11-27/h2-3,6-9,12,14,26H,1,4-5,10-11,13H2
InChIKeyQNXYWUNCGIBQLW-UHFFFAOYSA-N
XLogP4.32
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70621630
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12801958
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 13988
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
CID 88841771
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
CID 70572292
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
8-chloro-6-(2,3-difluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
CID 176552131
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978

Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone (CID 70589436) is [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1C=C2CN=C(c3ccccc3F)c3cc(Cl)ccc3N2N1.
What is the InChIKey of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is QNXYWUNCGIBQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-15-8-9-20-18(12-15)21(17-6-2-3-7-19(17)24)25-13-16-14-28(26-29(16)20)22(30)27-10-4-1-5-11-27/h2-3,6-9,12,14,26H,1,4-5,10-11,13H2.
What are the key properties of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone?
[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 425.90 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70589436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).