1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C19H27FN2O2 — CID 110797745

IUPAC1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C19H27FN2O2/c1-19(2,3)18(24)22-11-5-10-21(12-13-22)17(23)9-8-15-6-4-7-16(20)14-15/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyRIJNGGOWKSONBF-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.87
Rot. Bonds3

About 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110797745) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110797745
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C19H27FN2O2/c1-19(2,3)18(24)22-11-5-10-21(12-13-22)17(23)9-8-15-6-4-7-16(20)14-15/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyRIJNGGOWKSONBF-UHFFFAOYSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110604587
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
N-cyclopentyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811802
3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798624
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 110604596
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110799511
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 87046447
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110797745) is 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(C(=O)CCc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RIJNGGOWKSONBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-19(2,3)18(24)22-11-5-10-21(12-13-22)17(23)9-8-15-6-4-7-16(20)14-15/h4,6-7,14H,5,8-13H2,1-3H3.
What are the key properties of 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 334.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110797745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).