1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

C14H20FN3O — CID 112646089

IUPAC1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(N)cc(F)c2)CC1
InChIInChI=1S/C14H20FN3O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10,16H2,1H3
InChIKeyAEJCSRGXNVEUQW-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.46
Rot. Bonds2

About 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 112646089) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID112646089
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(N)cc(F)c2)CC1
InChIInChI=1S/C14H20FN3O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10,16H2,1H3
InChIKeyAEJCSRGXNVEUQW-UHFFFAOYSA-N
XLogP1.46
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 103349966
2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
1-[4-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 102813773
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 112646089) is 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cc(N)cc(F)c2)CC1.
What is the InChIKey of 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AEJCSRGXNVEUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10,16H2,1H3.
What are the key properties of 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 265.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 112646089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).