1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one

C22H32ClN3O3 — CID 75089816

IUPAC1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2cccc(Cl)c2)CCN1C(CO)CCN1CCC2(CC2)C(O)C1
InChIInChI=1S/C22H32ClN3O3/c23-17-2-1-3-18(14-17)25-10-5-21(29)26(13-12-25)19(16-27)4-9-24-11-8-22(6-7-22)20(28)15-24/h1-3,14,19-20,27-28H,4-13,15-16H2
InChIKeyBENBZKDXJWDGTK-UHFFFAOYSA-N
MW421.97 g/mol
LogP1.98
Rot. Bonds6

About 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one

1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one (PubChem CID 75089816) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one
PubChem CID75089816
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2cccc(Cl)c2)CCN1C(CO)CCN1CCC2(CC2)C(O)C1
InChIInChI=1S/C22H32ClN3O3/c23-17-2-1-3-18(14-17)25-10-5-21(29)26(13-12-25)19(16-27)4-9-24-11-8-22(6-7-22)20(28)15-24/h1-3,14,19-20,27-28H,4-13,15-16H2
InChIKeyBENBZKDXJWDGTK-UHFFFAOYSA-N
XLogP1.98
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
CID 67184710
4-[(2R)-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
CID 67184708
N-(3-chlorophenyl)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 67080831
(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide
CID 59159311
1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one
CID 123953062
1-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepan-5-one;6-ethyl-6-azaspiro[2.5]octane
CID 143932711
(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 59149894
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidin-3-yl]methanol
CID 131905298
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrrolidin-2-one
CID 3021275
(2R)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylic acid
CID 67481814
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 56503664
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 10247408

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one (CID 75089816) is 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one is O=C1CCN(c2cccc(Cl)c2)CCN1C(CO)CCN1CCC2(CC2)C(O)C1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one?
The InChIKey is BENBZKDXJWDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c23-17-2-1-3-18(14-17)25-10-5-21(29)26(13-12-25)19(16-27)4-9-24-11-8-22(6-7-22)20(28)15-24/h1-3,14,19-20,27-28H,4-13,15-16H2.
What are the key properties of 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one?
1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one has a molecular weight of 421.97 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 75089816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).