4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine

C20H16F3N5O — CID 171630090

IUPAC4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cc(N2CCOCC2)cc2c1N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2
InChIInChI=1S/C20H16F3N5O/c21-13-2-1-3-14(22)17(13)20-25-16-10-24-27-19(16)12-8-11(9-15(23)18(12)26-20)28-4-6-29-7-5-28/h1-3,8-10H,4-7H2,(H,24,27)(H,25,26)
InChIKeyJBFMZTKFPZXIJF-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.83
Rot. Bonds2

About 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine

4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine (PubChem CID 171630090) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
PubChem CID171630090
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cc(N2CCOCC2)cc2c1N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2
InChIInChI=1S/C20H16F3N5O/c21-13-2-1-3-14(22)17(13)20-25-16-10-24-27-19(16)12-8-11(9-15(23)18(12)26-20)28-4-6-29-7-5-28/h1-3,8-10H,4-7H2,(H,24,27)(H,25,26)
InChIKeyJBFMZTKFPZXIJF-UHFFFAOYSA-N
XLogP3.83
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
CID 171069270
8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene
CID 166043233
8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
CID 170547177
5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043267
4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine
CID 171069261
methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
CID 163404771
4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
CID 171630234
N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
CID 170547243
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547173
5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547193
4-(3-morpholin-4-ylphenyl)-1H-pyrazol-5-amine
CID 68941490
8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547163

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The IUPAC name of 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine (CID 171630090) is 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine.
What is the SMILES notation for 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The canonical SMILES for 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine is Fc1cc(N2CCOCC2)cc2c1N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2.
What is the InChIKey of 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The InChIKey is JBFMZTKFPZXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-13-2-1-3-14(22)17(13)20-25-16-10-24-27-19(16)12-8-11(9-15(23)18(12)26-20)28-4-6-29-7-5-28/h1-3,8-10H,4-7H2,(H,24,27)(H,25,26).
What are the key properties of 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine has a molecular weight of 399.38 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine is sourced from PubChem (CID 171630090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).