1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one

C18H25FN2O2 — CID 78850355

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H25FN2O2/c1-2-3-4-10-17(22)20-11-7-12-21(14-13-20)18(23)15-8-5-6-9-16(15)19/h5-6,8-9H,2-4,7,10-14H2,1H3
InChIKeyQRPONTWAOSLISP-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 78850355) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
PubChem CID78850355
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H25FN2O2/c1-2-3-4-10-17(22)20-11-7-12-21(14-13-20)18(23)15-8-5-6-9-16(15)19/h5-6,8-9H,2-4,7,10-14H2,1H3
InChIKeyQRPONTWAOSLISP-UHFFFAOYSA-N
XLogP3.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806
3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 78850093
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 78898612
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one (CID 78850355) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one is CCCCCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one?
The InChIKey is QRPONTWAOSLISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-2-3-4-10-17(22)20-11-7-12-21(14-13-20)18(23)15-8-5-6-9-16(15)19/h5-6,8-9H,2-4,7,10-14H2,1H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 320.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 78850355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).