3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide

C21H26FN3O2 — CID 87015722

IUPAC3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O2/c1-27-20-6-3-2-5-19(20)23-21(26)11-14-24-12-4-13-25(16-15-24)18-9-7-17(22)8-10-18/h2-3,5-10H,4,11-16H2,1H3,(H,23,26)
InChIKeyCQGFAZRRFFCAPJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.38
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide

3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 87015722) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID87015722
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O2/c1-27-20-6-3-2-5-19(20)23-21(26)11-14-24-12-4-13-25(16-15-24)18-9-7-17(22)8-10-18/h2-3,5-10H,4,11-16H2,1H3,(H,23,26)
InChIKeyCQGFAZRRFFCAPJ-UHFFFAOYSA-N
XLogP3.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 109027353
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide;hydrochloride
CID 44782286
N-(2,6-dichlorophenyl)-3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019613
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019628
N-(2-cyanophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51302573
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 42857988
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37187519
N-(2,5-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033777
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989
3-(3-hydroxyazetidin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 63282614
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109029549
N-(2,6-diethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109027339

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide (CID 87015722) is 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is CQGFAZRRFFCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-27-20-6-3-2-5-19(20)23-21(26)11-14-24-12-4-13-25(16-15-24)18-9-7-17(22)8-10-18/h2-3,5-10H,4,11-16H2,1H3,(H,23,26).
What are the key properties of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide?
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 371.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 87015722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).