1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone

C19H25FN4O3 — CID 90653418

IUPAC1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCn2nc(C(O)CO)cc2C1)Cc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O3/c1-22(10-14-3-5-15(20)6-4-14)12-19(27)23-7-2-8-24-16(11-23)9-17(21-24)18(26)13-25/h3-6,9,18,25-26H,2,7-8,10-13H2,1H3
InChIKeyDIMOKYQBHSJYST-UHFFFAOYSA-N
MW376.43 g/mol
LogP0.91
Rot. Bonds6

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

1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (PubChem CID 90653418) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
PubChem CID90653418
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
SMILESCN(CC(=O)N1CCCn2nc(C(O)CO)cc2C1)Cc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O3/c1-22(10-14-3-5-15(20)6-4-14)12-19(27)23-7-2-8-24-16(11-23)9-17(21-24)18(26)13-25/h3-6,9,18,25-26H,2,7-8,10-13H2,1H3
InChIKeyDIMOKYQBHSJYST-UHFFFAOYSA-N
XLogP0.91
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone (CID 90653418) is 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is CN(CC(=O)N1CCCn2nc(C(O)CO)cc2C1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
The InChIKey is DIMOKYQBHSJYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-22(10-14-3-5-15(20)6-4-14)12-19(27)23-7-2-8-24-16(11-23)9-17(21-24)18(26)13-25/h3-6,9,18,25-26H,2,7-8,10-13H2,1H3.
What are the key properties of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone?
1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone has a molecular weight of 376.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 90653418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).