1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone

C20H22F2N2O2 — CID 72890028

IUPAC1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C20H22F2N2O2/c21-17-7-6-16(19(22)11-17)10-20(26)24-9-8-23(13-18(25)14-24)12-15-4-2-1-3-5-15/h1-7,11,18,25H,8-10,12-14H2
InChIKeyFVGJEILTGKHYJW-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone

1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone (PubChem CID 72890028) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
PubChem CID72890028
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C20H22F2N2O2/c21-17-7-6-16(19(22)11-17)10-20(26)24-9-8-23(13-18(25)14-24)12-15-4-2-1-3-5-15/h1-7,11,18,25H,8-10,12-14H2
InChIKeyFVGJEILTGKHYJW-UHFFFAOYSA-N
XLogP2.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 97277591
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
4-(4-benzylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 113190652
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97118625
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
CID 97278011
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone (CID 72890028) is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC(O)C1.
What is the InChIKey of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone?
The InChIKey is FVGJEILTGKHYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c21-17-7-6-16(19(22)11-17)10-20(26)24-9-8-23(13-18(25)14-24)12-15-4-2-1-3-5-15/h1-7,11,18,25H,8-10,12-14H2.
What are the key properties of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone?
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone has a molecular weight of 360.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 72890028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).