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

C21H26FN3O2 — CID 110816510

IUPAC2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)c3ccc(F)c(C)c3)CC2)c(C)[nH]1
InChIInChI=1S/C21H26FN3O2/c1-14-11-17(5-6-19(14)22)21(27)25-8-4-7-24(9-10-25)20(26)13-18-12-15(2)23-16(18)3/h5-6,11-12,23H,4,7-10,13H2,1-3H3
InChIKeyFKDMFPWXDUXNKZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.00
Rot. Bonds3

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

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110816510) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110816510
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CCCN(C(=O)c3ccc(F)c(C)c3)CC2)c(C)[nH]1
InChIInChI=1S/C21H26FN3O2/c1-14-11-17(5-6-19(14)22)21(27)25-8-4-7-24(9-10-25)20(26)13-18-12-15(2)23-16(18)3/h5-6,11-12,23H,4,7-10,13H2,1-3H3
InChIKeyFKDMFPWXDUXNKZ-UHFFFAOYSA-N
XLogP3.00
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816560
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110814922
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 110815172
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110816510) is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is Cc1cc(CC(=O)N2CCCN(C(=O)c3ccc(F)c(C)c3)CC2)c(C)[nH]1.
What is the InChIKey of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FKDMFPWXDUXNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-14-11-17(5-6-19(14)22)21(27)25-8-4-7-24(9-10-25)20(26)13-18-12-15(2)23-16(18)3/h5-6,11-12,23H,4,7-10,13H2,1-3H3.
What are the key properties of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 371.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110816510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).