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

C21H26FN3O2 — CID 110809731

IUPAC1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Cc3ccccc3F)CC2)c(C)[nH]1
InChIInChI=1S/C21H26FN3O2/c1-15-12-18(16(2)23-15)14-21(27)25-9-5-8-24(10-11-25)20(26)13-17-6-3-4-7-19(17)22/h3-4,6-7,12,23H,5,8-11,13-14H2,1-2H3
InChIKeyDJYDUEQEMZIVTC-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.62
Rot. Bonds4

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

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 110809731) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID110809731
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Cc3ccccc3F)CC2)c(C)[nH]1
InChIInChI=1S/C21H26FN3O2/c1-15-12-18(16(2)23-15)14-21(27)25-9-5-8-24(10-11-25)20(26)13-17-6-3-4-7-19(17)22/h3-4,6-7,12,23H,5,8-11,13-14H2,1-2H3
InChIKeyDJYDUEQEMZIVTC-UHFFFAOYSA-N
XLogP2.62
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813956
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816510
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816560
1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110813181
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110804269
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone (CID 110809731) is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone is Cc1cc(CC(=O)N2CCCN(C(=O)Cc3ccccc3F)CC2)c(C)[nH]1.
What is the InChIKey of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is DJYDUEQEMZIVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-15-12-18(16(2)23-15)14-21(27)25-9-5-8-24(10-11-25)20(26)13-17-6-3-4-7-19(17)22/h3-4,6-7,12,23H,5,8-11,13-14H2,1-2H3.
What are the key properties of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone?
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 371.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 110809731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).