3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

C23H27FN2O3 — CID 110611368

IUPAC3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H27FN2O3/c1-29-21-10-5-19(6-11-21)17-23(28)26-14-2-13-25(15-16-26)22(27)12-7-18-3-8-20(24)9-4-18/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeySOWASZCITCKUQA-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.07
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110611368) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110611368
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)CCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H27FN2O3/c1-29-21-10-5-19(6-11-21)17-23(28)26-14-2-13-25(15-16-26)22(27)12-7-18-3-8-20(24)9-4-18/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeySOWASZCITCKUQA-UHFFFAOYSA-N
XLogP3.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611236
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 48873820
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-methoxy-1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108534028

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 110611368) is 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CC(=O)N2CCCN(C(=O)CCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SOWASZCITCKUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-29-21-10-5-19(6-11-21)17-23(28)26-14-2-13-25(15-16-26)22(27)12-7-18-3-8-20(24)9-4-18/h3-6,8-11H,2,7,12-17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 398.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110611368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).