5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

C21H16F2N4O — CID 170547180

IUPAC5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2ccc(C3=CCOCC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C21H16F2N4O/c22-15-2-1-3-16(23)19(15)21-25-17-5-4-13(12-6-8-28-9-7-12)10-14(17)20-18(26-21)11-24-27-20/h1-6,10-11H,7-9H2,(H,24,27)(H,25,26)
InChIKeyQBYSBOKKMNJTQB-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.66
Rot. Bonds2

About 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547180) has the molecular formula C21H16F2N4O and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547180
Molecular FormulaC21H16F2N4O
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2ccc(C3=CCOCC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C21H16F2N4O/c22-15-2-1-3-16(23)19(15)21-25-17-5-4-13(12-6-8-28-9-7-12)10-14(17)20-18(26-21)11-24-27-20/h1-6,10-11H,7-9H2,(H,24,27)(H,25,26)
InChIKeyQBYSBOKKMNJTQB-UHFFFAOYSA-N
XLogP4.66
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043229
5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213
5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043267
2,2,3,3,5,5,6,6-octadeuterio-4-[8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-13-yl]morpholine
CID 171630370
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
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547173
4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
8-(2,6-difluorophenyl)-13-(1H-pyrrol-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 170547214
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
N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
CID 170547243
5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547193
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 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547180) is 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(F)c1C1=Nc2ccc(C3=CCOCC3)cc2-c2[nH]ncc2N1.
What is the InChIKey of 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is QBYSBOKKMNJTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O/c22-15-2-1-3-16(23)19(15)21-25-17-5-4-13(12-6-8-28-9-7-12)10-14(17)20-18(26-21)11-24-27-20/h1-6,10-11H,7-9H2,(H,24,27)(H,25,26).
What are the key properties of 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 378.38 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).