1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

C21H22F2N2O2 — CID 110798963

IUPAC1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F2N2O2/c1-15-3-5-16(6-4-15)13-20(26)24-9-2-10-25(12-11-24)21(27)17-7-8-18(22)19(23)14-17/h3-8,14H,2,9-13H2,1H3
InChIKeySQRWVUYDDVDKMB-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.19
Rot. Bonds3

About 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone

1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 110798963) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID110798963
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H22F2N2O2/c1-15-3-5-16(6-4-15)13-20(26)24-9-2-10-25(12-11-24)21(27)17-7-8-18(22)19(23)14-17/h3-8,14H,2,9-13H2,1H3
InChIKeySQRWVUYDDVDKMB-UHFFFAOYSA-N
XLogP3.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804234
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365749
1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 48869030
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
2-(4-methylphenyl)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 110365762
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55586865
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 32824583
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804228
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone (CID 110798963) is 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is SQRWVUYDDVDKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-15-3-5-16(6-4-15)13-20(26)24-9-2-10-25(12-11-24)21(27)17-7-8-18(22)19(23)14-17/h3-8,14H,2,9-13H2,1H3.
What are the key properties of 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 372.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 110798963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).