2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H22FN3O3 — CID 136533482

IUPAC2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cnc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c(O)c1
InChIInChI=1S/C20H22FN3O3/c1-14-10-17(25)19(22-13-14)20(27)24-7-3-6-23(8-9-24)18(26)12-15-4-2-5-16(21)11-15/h2,4-5,10-11,13,25H,3,6-9,12H2,1H3
InChIKeyMMRGJQZSBLYDRS-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.15
Rot. Bonds3

About 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 136533482) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID136533482
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cnc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c(O)c1
InChIInChI=1S/C20H22FN3O3/c1-14-10-17(25)19(22-13-14)20(27)24-7-3-6-23(8-9-24)18(26)12-15-4-2-5-16(21)11-15/h2,4-5,10-11,13,25H,3,6-9,12H2,1H3
InChIKeyMMRGJQZSBLYDRS-UHFFFAOYSA-N
XLogP2.15
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119182737
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110808116
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 120667940
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809736
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
CID 124609292

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 136533482) is 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1cnc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c(O)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MMRGJQZSBLYDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-14-10-17(25)19(22-13-14)20(27)24-7-3-6-23(8-9-24)18(26)12-15-4-2-5-16(21)11-15/h2,4-5,10-11,13,25H,3,6-9,12H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 371.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 136533482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).