4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one

C20H28FN3O4 — CID 154816474

IUPAC4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one
SMILESCOc1ccc(F)cc1C(=O)N1CCC(C(O)CN2CCCNC(=O)C2)CC1
InChIInChI=1S/C20H28FN3O4/c1-28-18-4-3-15(21)11-16(18)20(27)24-9-5-14(6-10-24)17(25)12-23-8-2-7-22-19(26)13-23/h3-4,11,14,17,25H,2,5-10,12-13H2,1H3,(H,22,26)
InChIKeyQRGHZOCBDJTUAK-UHFFFAOYSA-N
MW393.46 g/mol
LogP0.87
Rot. Bonds5

About 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one

4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one (PubChem CID 154816474) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one
PubChem CID154816474
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one
SMILESCOc1ccc(F)cc1C(=O)N1CCC(C(O)CN2CCCNC(=O)C2)CC1
InChIInChI=1S/C20H28FN3O4/c1-28-18-4-3-15(21)11-16(18)20(27)24-9-5-14(6-10-24)17(25)12-23-8-2-7-22-19(26)13-23/h3-4,11,14,17,25H,2,5-10,12-13H2,1H3,(H,22,26)
InChIKeyQRGHZOCBDJTUAK-UHFFFAOYSA-N
XLogP0.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366237
(5-fluoro-2-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023665
(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
cyclobutyl-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110803736
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
(5-fluoro-2-methoxyphenyl)-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 56909608
(5-fluoro-2-methoxyphenyl)-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 90648087
[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38492080
[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one (CID 154816474) is 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one is COc1ccc(F)cc1C(=O)N1CCC(C(O)CN2CCCNC(=O)C2)CC1.
What is the InChIKey of 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one?
The InChIKey is QRGHZOCBDJTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-28-18-4-3-15(21)11-16(18)20(27)24-9-5-14(6-10-24)17(25)12-23-8-2-7-22-19(26)13-23/h3-4,11,14,17,25H,2,5-10,12-13H2,1H3,(H,22,26).
What are the key properties of 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one?
4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one has a molecular weight of 393.46 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 154816474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).