5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

C23H23F3N6 — CID 171630102

IUPAC5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCN(CCF)CC3)cc1-2
InChIInChI=1S/C23H23F3N6/c1-14-21-22(30-29-14)16-13-15(32-11-9-31(8-7-24)10-12-32)5-6-19(16)27-23(28-21)20-17(25)3-2-4-18(20)26/h2-6,13H,7-12H2,1H3,(H,27,28)(H,29,30)
InChIKeySJUXRMWBNBQOJQ-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.26
Rot. Bonds4

About 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 171630102) has the molecular formula C23H23F3N6 and a molecular weight of 440.47 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID171630102
Molecular FormulaC23H23F3N6
Molecular Weight440.47 g/mol
Exact Mass440.19
IUPAC Name5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCN(CCF)CC3)cc1-2
InChIInChI=1S/C23H23F3N6/c1-14-21-22(30-29-14)16-13-15(32-11-9-31(8-7-24)10-12-32)5-6-19(16)27-23(28-21)20-17(25)3-2-4-18(20)26/h2-6,13H,7-12H2,1H3,(H,27,28)(H,29,30)
InChIKeySJUXRMWBNBQOJQ-UHFFFAOYSA-N
XLogP4.26
TPSA59.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 171630102) is 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCN(CCF)CC3)cc1-2.
What is the InChIKey of 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is SJUXRMWBNBQOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6/c1-14-21-22(30-29-14)16-13-15(32-11-9-31(8-7-24)10-12-32)5-6-19(16)27-23(28-21)20-17(25)3-2-4-18(20)26/h2-6,13H,7-12H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 440.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 171630102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).