1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone

C18H19F2N3O2 — CID 110816738

IUPAC1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESO=C(Cc1ccc[nH]1)N1CCCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F2N3O2/c19-13-4-5-15(16(20)11-13)18(25)23-8-2-7-22(9-10-23)17(24)12-14-3-1-6-21-14/h1,3-6,11,21H,2,7-10,12H2
InChIKeyPMBXNEGKTBKNIB-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.21
Rot. Bonds3

About 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone

1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 110816738) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
PubChem CID110816738
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESO=C(Cc1ccc[nH]1)N1CCCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F2N3O2/c19-13-4-5-15(16(20)11-13)18(25)23-8-2-7-22(9-10-23)17(24)12-14-3-1-6-21-14/h1,3-6,11,21H,2,7-10,12H2
InChIKeyPMBXNEGKTBKNIB-UHFFFAOYSA-N
XLogP2.21
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110802313
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110804269
1-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816643
1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816873
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
2-(1H-pyrrol-2-yl)-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815803
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816426
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 110815318
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone (CID 110816738) is 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone is O=C(Cc1ccc[nH]1)N1CCCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The InChIKey is PMBXNEGKTBKNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c19-13-4-5-15(16(20)11-13)18(25)23-8-2-7-22(9-10-23)17(24)12-14-3-1-6-21-14/h1,3-6,11,21H,2,7-10,12H2.
What are the key properties of 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 347.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 110816738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).