1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone

C20H24FN3O2 — CID 110809743

IUPAC1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c(C)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-14-11-18(15(2)22-14)20(26)24-8-4-7-23(9-10-24)19(25)13-16-5-3-6-17(21)12-16/h3,5-6,11-12,22H,4,7-10,13H2,1-2H3
InChIKeyLIKCNMBLUAYLDJ-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.69
Rot. Bonds3

About 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone

1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 110809743) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID110809743
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c(C)[nH]1
InChIInChI=1S/C20H24FN3O2/c1-14-11-18(15(2)22-14)20(26)24-8-4-7-23(9-10-24)19(25)13-16-5-3-6-17(21)12-16/h3,5-6,11-12,22H,4,7-10,13H2,1-2H3
InChIKeyLIKCNMBLUAYLDJ-UHFFFAOYSA-N
XLogP2.69
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110809795
1-[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 84588370
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110804297
6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119182737
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 136533482
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110808116
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone (CID 110809743) is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone is Cc1cc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)c(C)[nH]1.
What is the InChIKey of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is LIKCNMBLUAYLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-14-11-18(15(2)22-14)20(26)24-8-4-7-23(9-10-24)19(25)13-16-5-3-6-17(21)12-16/h3,5-6,11-12,22H,4,7-10,13H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 357.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 110809743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).