2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C17H20FN3O2 — CID 118744982

IUPAC2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCOCC1CN(C(=O)Cc2cccc(F)c2)Cc2ccnn2C1
InChIInChI=1S/C17H20FN3O2/c1-23-12-14-9-20(11-16-5-6-19-21(16)10-14)17(22)8-13-3-2-4-15(18)7-13/h2-7,14H,8-12H2,1H3
InChIKeyLBKSPCLVPIZOKP-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.87
Rot. Bonds4

About 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 118744982) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID118744982
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCOCC1CN(C(=O)Cc2cccc(F)c2)Cc2ccnn2C1
InChIInChI=1S/C17H20FN3O2/c1-23-12-14-9-20(11-16-5-6-19-21(16)10-14)17(22)8-13-3-2-4-15(18)7-13/h2-7,14H,8-12H2,1H3
InChIKeyLBKSPCLVPIZOKP-UHFFFAOYSA-N
XLogP1.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 118744982) is 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is COCC1CN(C(=O)Cc2cccc(F)c2)Cc2ccnn2C1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is LBKSPCLVPIZOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-23-12-14-9-20(11-16-5-6-19-21(16)10-14)17(22)8-13-3-2-4-15(18)7-13/h2-7,14H,8-12H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 317.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 118744982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).