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

C18H19F2N3O2 — CID 110816672

IUPAC1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H19F2N3O2/c19-14-2-3-16(20)15(11-14)18(25)23-7-1-6-22(8-9-23)17(24)10-13-4-5-21-12-13/h2-5,11-12,21H,1,6-10H2
InChIKeyXINWENZBVUNJTR-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.21
Rot. Bonds3

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

1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110816672) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110816672
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H19F2N3O2/c19-14-2-3-16(20)15(11-14)18(25)23-7-1-6-22(8-9-23)17(24)10-13-4-5-21-12-13/h2-5,11-12,21H,1,6-10H2
InChIKeyXINWENZBVUNJTR-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-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 48869030
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110804316
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816545
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808641
1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816711
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815099
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816528

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110816672) is 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is O=C(Cc1cc[nH]c1)N1CCCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is XINWENZBVUNJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c19-14-2-3-16(20)15(11-14)18(25)23-7-1-6-22(8-9-23)17(24)10-13-4-5-21-12-13/h2-5,11-12,21H,1,6-10H2.
What are the key properties of 1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-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-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110816672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).