(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone

C17H24FN3O2 — CID 97193247

IUPAC(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C17H24FN3O2/c1-13(22)20-8-5-9-21(11-10-20)17(23)16(19(2)3)14-6-4-7-15(18)12-14/h4,6-7,12,16H,5,8-11H2,1-3H3/t16-/m0/s1
InChIKeyLVMHYNAYILBWEA-INIZCTEOSA-N
MW321.40 g/mol
LogP1.51
Rot. Bonds3

About (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone

(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone (PubChem CID 97193247) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
PubChem CID97193247
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C17H24FN3O2/c1-13(22)20-8-5-9-21(11-10-20)17(23)16(19(2)3)14-6-4-7-15(18)12-14/h4,6-7,12,16H,5,8-11H2,1-3H3/t16-/m0/s1
InChIKeyLVMHYNAYILBWEA-INIZCTEOSA-N
XLogP1.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 97189636
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile
CID 97205777
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 97153427
2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 72933969
2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 72869087
2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 72894693
4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 97116910
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 97198728

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone?
The IUPAC name of (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone (CID 97193247) is (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone?
The canonical SMILES for (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone is CC(=O)N1CCCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone?
The InChIKey is LVMHYNAYILBWEA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-13(22)20-8-5-9-21(11-10-20)17(23)16(19(2)3)14-6-4-7-15(18)12-14/h4,6-7,12,16H,5,8-11H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone?
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone has a molecular weight of 321.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 97193247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).