[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride

C20H23ClFN3O2 — CID 119282247

IUPAC[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H22FN3O2.ClH/c21-18-4-1-3-17(13-18)20(26)24-10-2-9-23(11-12-24)19(25)16-7-5-15(14-22)6-8-16;/h1,3-8,13H,2,9-12,14,22H2;1H
InChIKeyWFZANQQQBWTHSL-UHFFFAOYSA-N
MW391.87 g/mol
LogP2.69
Rot. Bonds3

About [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride

[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 119282247) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID119282247
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H22FN3O2.ClH/c21-18-4-1-3-17(13-18)20(26)24-10-2-9-23(11-12-24)19(25)16-7-5-15(14-22)6-8-16;/h1,3-8,13H,2,9-12,14,22H2;1H
InChIKeyWFZANQQQBWTHSL-UHFFFAOYSA-N
XLogP2.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
[4-(aminomethyl)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 119281929
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
CID 119710558
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347138
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride (CID 119282247) is [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride is Cl.NCc1ccc(C(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is WFZANQQQBWTHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.ClH/c21-18-4-1-3-17(13-18)20(26)24-10-2-9-23(11-12-24)19(25)16-7-5-15(14-22)6-8-16;/h1,3-8,13H,2,9-12,14,22H2;1H.
What are the key properties of [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119282247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).