5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine

C22H20F2N4O — CID 163404761

IUPAC5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1nn(C2CCCCO2)c2c1N=C(c1c(F)cccc1F)Nc1ccccc1-2
InChIInChI=1S/C22H20F2N4O/c1-13-20-21(28(27-13)18-11-4-5-12-29-18)14-7-2-3-10-17(14)25-22(26-20)19-15(23)8-6-9-16(19)24/h2-3,6-10,18H,4-5,11-12H2,1H3,(H,25,26)
InChIKeyRTMIMCRNHRCSIW-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.34
Rot. Bonds2

About 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine

5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 163404761) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID163404761
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
SMILESCc1nn(C2CCCCO2)c2c1N=C(c1c(F)cccc1F)Nc1ccccc1-2
InChIInChI=1S/C22H20F2N4O/c1-13-20-21(28(27-13)18-11-4-5-12-29-18)14-7-2-3-10-17(14)25-22(26-20)19-15(23)8-6-9-16(19)24/h2-3,6-10,18H,4-5,11-12H2,1H3,(H,25,26)
InChIKeyRTMIMCRNHRCSIW-UHFFFAOYSA-N
XLogP5.34
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine (CID 163404761) is 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine is Cc1nn(C2CCCCO2)c2c1N=C(c1c(F)cccc1F)Nc1ccccc1-2.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is RTMIMCRNHRCSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-13-20-21(28(27-13)18-11-4-5-12-29-18)14-7-2-3-10-17(14)25-22(26-20)19-15(23)8-6-9-16(19)24/h2-3,6-10,18H,4-5,11-12H2,1H3,(H,25,26).
What are the key properties of 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 394.43 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 163404761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).