1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione

C17H21FN2O3 — CID 108544199

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H21FN2O3/c1-13(21)7-8-16(22)19-9-4-10-20(12-11-19)17(23)14-5-2-3-6-15(14)18/h2-3,5-6H,4,7-12H2,1H3
InChIKeyFWBYPWFGRQINFD-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.87
Rot. Bonds4

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione (PubChem CID 108544199) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
PubChem CID108544199
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H21FN2O3/c1-13(21)7-8-16(22)19-9-4-10-20(12-11-19)17(23)14-5-2-3-6-15(14)18/h2-3,5-6H,4,7-12H2,1H3
InChIKeyFWBYPWFGRQINFD-UHFFFAOYSA-N
XLogP1.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 78850097
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
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 78852451
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 78849998

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione (CID 108544199) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The InChIKey is FWBYPWFGRQINFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-13(21)7-8-16(22)19-9-4-10-20(12-11-19)17(23)14-5-2-3-6-15(14)18/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione has a molecular weight of 320.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108544199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).