8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine

C18H15F2N3O — CID 59613608

IUPAC8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(-c2cnn3c2CNCc2cc(F)c(F)cc2-3)cc1
InChIInChI=1S/C18H15F2N3O/c1-24-13-4-2-11(3-5-13)14-9-22-23-17-7-16(20)15(19)6-12(17)8-21-10-18(14)23/h2-7,9,21H,8,10H2,1H3
InChIKeyRQKOFNYPUUWQCT-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.43
Rot. Bonds2

About 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine

8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine (PubChem CID 59613608) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine
PubChem CID59613608
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(-c2cnn3c2CNCc2cc(F)c(F)cc2-3)cc1
InChIInChI=1S/C18H15F2N3O/c1-24-13-4-2-11(3-5-13)14-9-22-23-17-7-16(20)15(19)6-12(17)8-21-10-18(14)23/h2-7,9,21H,8,10H2,1H3
InChIKeyRQKOFNYPUUWQCT-UHFFFAOYSA-N
XLogP3.43
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine (CID 59613608) is 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine is COc1ccc(-c2cnn3c2CNCc2cc(F)c(F)cc2-3)cc1.
What is the InChIKey of 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is RQKOFNYPUUWQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O/c1-24-13-4-2-11(3-5-13)14-9-22-23-17-7-16(20)15(19)6-12(17)8-21-10-18(14)23/h2-7,9,21H,8,10H2,1H3.
What are the key properties of 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine?
8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 327.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 59613608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).