2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride

C21H25ClFN3O2 — CID 120588148

IUPAC2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
SMILESCC(N)(C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H24FN3O2.ClH/c1-21(23,17-6-3-2-4-7-17)20(27)25-13-5-12-24(14-15-25)19(26)16-8-10-18(22)11-9-16;/h2-4,6-11H,5,12-15,23H2,1H3;1H
InChIKeyBFZMZIJWQFGSGS-UHFFFAOYSA-N
MW405.90 g/mol
LogP2.80
Rot. Bonds3

About 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride

2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride (PubChem CID 120588148) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
PubChem CID120588148
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
SMILESCC(N)(C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H24FN3O2.ClH/c1-21(23,17-6-3-2-4-7-17)20(27)25-13-5-12-24(14-15-25)19(26)16-8-10-18(22)11-9-16;/h2-4,6-11H,5,12-15,23H2,1H3;1H
InChIKeyBFZMZIJWQFGSGS-UHFFFAOYSA-N
XLogP2.80
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120589011
2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588144
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
2-amino-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 120594918
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
2-amino-1-(4-cyclopentylpiperazin-1-yl)-2-phenylpropan-1-one
CID 120595139
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride (CID 120588148) is 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride is CC(N)(C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1)c1ccccc1.Cl.
What is the InChIKey of 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride?
The InChIKey is BFZMZIJWQFGSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.ClH/c1-21(23,17-6-3-2-4-7-17)20(27)25-13-5-12-24(14-15-25)19(26)16-8-10-18(22)11-9-16;/h2-4,6-11H,5,12-15,23H2,1H3;1H.
What are the key properties of 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride?
2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride has a molecular weight of 405.90 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 120588148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).