2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide

C20H22BrClFN3O — CID 74224746

IUPAC2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccc(F)c(Br)c2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H22BrClFN3O/c21-16-12-15(6-7-18(16)23)13-25-8-3-9-26(11-10-25)14-20(27)24-19-5-2-1-4-17(19)22/h1-2,4-7,12H,3,8-11,13-14H2,(H,24,27)
InChIKeyQDDFYQVPXNSWQL-UHFFFAOYSA-N
MW454.77 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 74224746) has the molecular formula C20H22BrClFN3O and a molecular weight of 454.77 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID74224746
Molecular FormulaC20H22BrClFN3O
Molecular Weight454.77 g/mol
Exact Mass453.06
IUPAC Name2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccc(F)c(Br)c2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H22BrClFN3O/c21-16-12-15(6-7-18(16)23)13-25-8-3-9-26(11-10-25)14-20(27)24-19-5-2-1-4-17(19)22/h1-2,4-7,12H,3,8-11,13-14H2,(H,24,27)
InChIKeyQDDFYQVPXNSWQL-UHFFFAOYSA-N
XLogP4.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 39782572
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3819506
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
4-[[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide
CID 34708303
N-(2,5-dichlorophenyl)-2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195718
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 30725889
N-(2-chlorophenyl)-2-[4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperazin-1-yl]acetamide
CID 29161558
N-(2,3-dichlorophenyl)-2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194756
N-(4-chloro-2-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258674
N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 3868709
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide (CID 74224746) is 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1CCCN(Cc2ccc(F)c(Br)c2)CC1)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is QDDFYQVPXNSWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClFN3O/c21-16-12-15(6-7-18(16)23)13-25-8-3-9-26(11-10-25)14-20(27)24-19-5-2-1-4-17(19)22/h1-2,4-7,12H,3,8-11,13-14H2,(H,24,27).
What are the key properties of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 454.77 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 74224746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).