1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one

C17H21F3N2O2 — CID 110797204

IUPAC1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H21F3N2O2/c1-2-3-5-14(23)21-8-4-9-22(11-10-21)17(24)12-6-7-13(18)16(20)15(12)19/h6-7H,2-5,8-11H2,1H3
InChIKeyQWCRAPORRKZUET-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.97
Rot. Bonds4

About 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one

1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797204) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797204
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H21F3N2O2/c1-2-3-5-14(23)21-8-4-9-22(11-10-21)17(24)12-6-7-13(18)16(20)15(12)19/h6-7H,2-5,8-11H2,1H3
InChIKeyQWCRAPORRKZUET-UHFFFAOYSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811669
2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 137342576
N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one
CID 110422672
2-(4-methylphenyl)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 110365762
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one (CID 110797204) is 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is QWCRAPORRKZUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-2-3-5-14(23)21-8-4-9-22(11-10-21)17(24)12-6-7-13(18)16(20)15(12)19/h6-7H,2-5,8-11H2,1H3.
What are the key properties of 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 342.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).