3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C20H21BrFN3O2 — CID 87042205

IUPAC3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCN(c2ccc(F)cc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrFN3O2/c21-16-4-1-3-15(13-16)20(27)23-14-19(26)25-10-2-9-24(11-12-25)18-7-5-17(22)6-8-18/h1,3-8,13H,2,9-12,14H2,(H,23,27)
InChIKeyBMDIZXRMECTICM-UHFFFAOYSA-N
MW434.31 g/mol
LogP3.06
Rot. Bonds4

About 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 87042205) has the molecular formula C20H21BrFN3O2 and a molecular weight of 434.31 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID87042205
Molecular FormulaC20H21BrFN3O2
Molecular Weight434.31 g/mol
Exact Mass433.08
IUPAC Name3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCN(c2ccc(F)cc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrFN3O2/c21-16-4-1-3-15(13-16)20(27)23-14-19(26)25-10-2-9-24(11-12-25)18-7-5-17(22)6-8-18/h1,3-8,13H,2,9-12,14H2,(H,23,27)
InChIKeyBMDIZXRMECTICM-UHFFFAOYSA-N
XLogP3.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 31228874
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042207
N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
CID 111095125
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
5-bromo-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 7494653
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 9081569
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 87042205) is 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCCN(c2ccc(F)cc2)CC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is BMDIZXRMECTICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2/c21-16-4-1-3-15(13-16)20(27)23-14-19(26)25-10-2-9-24(11-12-25)18-7-5-17(22)6-8-18/h1,3-8,13H,2,9-12,14H2,(H,23,27).
What are the key properties of 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 434.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 87042205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).