5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C16H27FN4O — CID 56889335

IUPAC5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCCOCCN1CCCn2nc(CN3CC[C@H](F)C3)cc2C1
InChIInChI=1S/C16H27FN4O/c1-2-22-9-8-19-5-3-6-21-16(13-19)10-15(18-21)12-20-7-4-14(17)11-20/h10,14H,2-9,11-13H2,1H3/t14-/m0/s1
InChIKeyQCETVXBNMZHGBP-AWEZNQCLSA-N
MW310.42 g/mol
LogP1.67
Rot. Bonds6

About 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 56889335) has the molecular formula C16H27FN4O and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID56889335
Molecular FormulaC16H27FN4O
Molecular Weight310.42 g/mol
Exact Mass310.22
IUPAC Name5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCCOCCN1CCCn2nc(CN3CC[C@H](F)C3)cc2C1
InChIInChI=1S/C16H27FN4O/c1-2-22-9-8-19-5-3-6-21-16(13-19)10-15(18-21)12-20-7-4-14(17)11-20/h10,14H,2-9,11-13H2,1H3/t14-/m0/s1
InChIKeyQCETVXBNMZHGBP-AWEZNQCLSA-N
XLogP1.67
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 56889335) is 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CCOCCN1CCCn2nc(CN3CC[C@H](F)C3)cc2C1.
What is the InChIKey of 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is QCETVXBNMZHGBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27FN4O/c1-2-22-9-8-19-5-3-6-21-16(13-19)10-15(18-21)12-20-7-4-14(17)11-20/h10,14H,2-9,11-13H2,1H3/t14-/m0/s1.
What are the key properties of 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 310.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56889335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).