7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride

C20H31ClFN3O2 — CID 119754789

IUPAC7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
SMILESCl.NCCCCCCC(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H30FN3O2.ClH/c21-18-8-5-7-17(15-18)16-20(26)24-12-6-11-23(13-14-24)19(25)9-3-1-2-4-10-22;/h5,7-8,15H,1-4,6,9-14,16,22H2;1H
InChIKeyPQYMDMOQSGPKEP-UHFFFAOYSA-N
MW399.94 g/mol
LogP2.76
Rot. Bonds8

About 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride

7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride (PubChem CID 119754789) has the molecular formula C20H31ClFN3O2 and a molecular weight of 399.94 g/mol. Its IUPAC name is 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride.

Molecular Properties

Compound Name7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
PubChem CID119754789
Molecular FormulaC20H31ClFN3O2
Molecular Weight399.94 g/mol
Exact Mass399.21
IUPAC Name7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
SMILESCl.NCCCCCCC(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H30FN3O2.ClH/c21-18-8-5-7-17(15-18)16-20(26)24-12-6-11-23(13-14-24)19(25)9-3-1-2-4-10-22;/h5,7-8,15H,1-4,6,9-14,16,22H2;1H
InChIKeyPQYMDMOQSGPKEP-UHFFFAOYSA-N
XLogP2.76
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
CID 119710558
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
3-(2-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666015
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110799345
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
4-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119306920
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride?
The IUPAC name of 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride (CID 119754789) is 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride.
What is the SMILES notation for 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride?
The canonical SMILES for 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride is Cl.NCCCCCCC(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride?
The InChIKey is PQYMDMOQSGPKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O2.ClH/c21-18-8-5-7-17(15-18)16-20(26)24-12-6-11-23(13-14-24)19(25)9-3-1-2-4-10-22;/h5,7-8,15H,1-4,6,9-14,16,22H2;1H.
What are the key properties of 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride?
7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride has a molecular weight of 399.94 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride is sourced from PubChem (CID 119754789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).