3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride

C15H21ClFN3O2 — CID 119282235

IUPAC3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FN3O2.ClH/c16-13-4-1-3-12(11-13)15(21)19-8-2-7-18(9-10-19)14(20)5-6-17;/h1,3-4,11H,2,5-10,17H2;1H
InChIKeyWHBSCNYCCNKLJA-UHFFFAOYSA-N
MW329.80 g/mol
LogP1.27
Rot. Bonds3

About 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride

3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119282235) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119282235
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Name3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FN3O2.ClH/c16-13-4-1-3-12(11-13)15(21)19-8-2-7-18(9-10-19)14(20)5-6-17;/h1,3-4,11H,2,5-10,17H2;1H
InChIKeyWHBSCNYCCNKLJA-UHFFFAOYSA-N
XLogP1.27
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
CID 119710558
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78896045
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 119184995

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119282235) is 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is Cl.NCCC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is WHBSCNYCCNKLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2.ClH/c16-13-4-1-3-12(11-13)15(21)19-8-2-7-18(9-10-19)14(20)5-6-17;/h1,3-4,11H,2,5-10,17H2;1H.
What are the key properties of 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 329.80 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119282235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).