1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

C14H18FN3O2 — CID 62074859

IUPAC1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C14H18FN3O2/c1-10(19)17-5-2-6-18(8-7-17)14(20)12-4-3-11(15)9-13(12)16/h3-4,9H,2,5-8,16H2,1H3
InChIKeyGKGUZPQXSPMPLG-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.10
Rot. Bonds1

About 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 62074859) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID62074859
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C14H18FN3O2/c1-10(19)17-5-2-6-18(8-7-17)14(20)12-4-3-11(15)9-13(12)16/h3-4,9H,2,5-8,16H2,1H3
InChIKeyGKGUZPQXSPMPLG-UHFFFAOYSA-N
XLogP1.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.10
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

(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 63627576
4-(2-amino-4-fluorobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 63110197
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
2-(azetidine-1-carbonyl)-5-fluorobenzamide
CID 70098132
(2-amino-4-fluorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313202
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 62074859) is 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc(F)cc2N)CC1.
What is the InChIKey of 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GKGUZPQXSPMPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-10(19)17-5-2-6-18(8-7-17)14(20)12-4-3-11(15)9-13(12)16/h3-4,9H,2,5-8,16H2,1H3.
What are the key properties of 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 279.31 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 62074859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).