2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

C22H26FN3O2 — CID 120667940

IUPAC2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H26FN3O2/c1-16-6-8-18(9-7-16)21(24)22(28)26-11-3-10-25(12-13-26)20(27)15-17-4-2-5-19(23)14-17/h2,4-9,14,21H,3,10-13,15,24H2,1H3
InChIKeyFKRHSDOMICEUNB-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.44
Rot. Bonds4

About 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 120667940) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID120667940
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H26FN3O2/c1-16-6-8-18(9-7-16)21(24)22(28)26-11-3-10-25(12-13-26)20(27)15-17-4-2-5-19(23)14-17/h2,4-9,14,21H,3,10-13,15,24H2,1H3
InChIKeyFKRHSDOMICEUNB-UHFFFAOYSA-N
XLogP2.44
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120668862
(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
CID 124609292
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
(2S)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 95587276
7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
CID 119754789
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (CID 120667940) is 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(C(N)C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is FKRHSDOMICEUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-16-6-8-18(9-7-16)21(24)22(28)26-11-3-10-25(12-13-26)20(27)15-17-4-2-5-19(23)14-17/h2,4-9,14,21H,3,10-13,15,24H2,1H3.
What are the key properties of 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 383.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 120667940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).