2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C17H26FN3O3 — CID 74251267

IUPAC2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(CCO)CC(O)C1)Cc1ccccc1F
InChIInChI=1S/C17H26FN3O3/c1-19(10-14-4-2-3-5-16(14)18)13-17(24)21-7-6-20(8-9-22)11-15(23)12-21/h2-5,15,22-23H,6-13H2,1H3
InChIKeyRWFMMZGXKZGRRR-UHFFFAOYSA-N
MW339.41 g/mol
LogP-0.25
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 74251267) has the molecular formula C17H26FN3O3 and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID74251267
Molecular FormulaC17H26FN3O3
Molecular Weight339.41 g/mol
Exact Mass339.20
IUPAC Name2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(CCO)CC(O)C1)Cc1ccccc1F
InChIInChI=1S/C17H26FN3O3/c1-19(10-14-4-2-3-5-16(14)18)13-17(24)21-7-6-20(8-9-22)11-15(23)12-21/h2-5,15,22-23H,6-13H2,1H3
InChIKeyRWFMMZGXKZGRRR-UHFFFAOYSA-N
XLogP-0.25
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-4-(2-hydroxyethyl)-1,4-diazepan-5-one
CID 16060240
1-benzyl-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,4-diazepan-5-one
CID 24761256
1-Benzyl-4-(2-methyl-1-methylol-propyl)-1,4-diazepan-5-one
CID 16746533
1,1,1-Trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 2738632
(2R)-1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 44461987
N-benzyl-N-ethyl-3-(3-hydroxyazetidin-1-yl)propanamide
CID 50955344
1-(2,6-Difluoro-3-methylbenzyl)-4-(methoxyacetyl)-1,4-diazepane
CID 50975913
N-[(3-fluorophenyl)methyl]-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 53612295
N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 53625300
N,N-diethyl-2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide
CID 56873984
1-Acetyl-4-[2-fluoro-4-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol
CID 70709340
1-Acetyl-4-[4-fluoro-3-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol
CID 70716248

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 74251267) is 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is CN(CC(=O)N1CCN(CCO)CC(O)C1)Cc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is RWFMMZGXKZGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3/c1-19(10-14-4-2-3-5-16(14)18)13-17(24)21-7-6-20(8-9-22)11-15(23)12-21/h2-5,15,22-23H,6-13H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 339.41 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylamino]-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 74251267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).