2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone

C14H19FN2O — CID 82244872

IUPAC2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC1CNCCCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O/c1-11-10-16-7-2-8-17(11)14(18)9-12-3-5-13(15)6-4-12/h3-6,11,16H,2,7-10H2,1H3
InChIKeyBPNOCTFRDKDTOF-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.58
Rot. Bonds2

About 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone

2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 82244872) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID82244872
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC1CNCCCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O/c1-11-10-16-7-2-8-17(11)14(18)9-12-3-5-13(15)6-4-12/h3-6,11,16H,2,7-10H2,1H3
InChIKeyBPNOCTFRDKDTOF-UHFFFAOYSA-N
XLogP1.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82246398
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
2-[4-(difluoromethoxy)phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119471466
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119471680
2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
CID 167620909
(2S)-1-[2-(4-fluorophenyl)acetyl]-N-methylpiperazine-2-carboxamide
CID 124513931
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82243404

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone (CID 82244872) is 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone is CC1CNCCCN1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is BPNOCTFRDKDTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-11-10-16-7-2-8-17(11)14(18)9-12-3-5-13(15)6-4-12/h3-6,11,16H,2,7-10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 250.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 82244872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).