5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C20H18FN3O2 — CID 127039660

IUPAC5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c21-15-7-9-17(10-8-15)23-11-4-12-24-19(20(23)25)13-16(22-24)14-26-18-5-2-1-3-6-18/h1-3,5-10,13H,4,11-12,14H2
InChIKeyCAWROKQLIKIEEA-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.65
Rot. Bonds4

About 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 127039660) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID127039660
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c21-15-7-9-17(10-8-15)23-11-4-12-24-19(20(23)25)13-16(22-24)14-26-18-5-2-1-3-6-18/h1-3,5-10,13H,4,11-12,14H2
InChIKeyCAWROKQLIKIEEA-UHFFFAOYSA-N
XLogP3.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 127039660) is 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is O=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is CAWROKQLIKIEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-15-7-9-17(10-8-15)23-11-4-12-24-19(20(23)25)13-16(22-24)14-26-18-5-2-1-3-6-18/h1-3,5-10,13H,4,11-12,14H2.
What are the key properties of 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 351.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 127039660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).