(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

C23H22N2O5 — CID 165058816

IUPAC(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
SMILESO=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5=O)ccc4c23)C(=O)C1
InChIInChI=1S/C23H22N2O5/c26-15-4-6-18(19(27)13-15)23-22-17-7-5-16(12-14(17)3-8-20(22)30-24-23)29-11-10-25-9-1-2-21(25)28/h3,5,7-8,12,18H,1-2,4,6,9-11,13H2/t18-/m0/s1
InChIKeyKRYASTSNLJHNJG-SFHVURJKSA-N
MW406.44 g/mol
LogP3.39
Rot. Bonds5

About (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione

(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (PubChem CID 165058816) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
PubChem CID165058816
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
SMILESO=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5=O)ccc4c23)C(=O)C1
InChIInChI=1S/C23H22N2O5/c26-15-4-6-18(19(27)13-15)23-22-17-7-5-16(12-14(17)3-8-20(22)30-24-23)29-11-10-25-9-1-2-21(25)28/h3,5,7-8,12,18H,1-2,4,6,9-11,13H2/t18-/m0/s1
InChIKeyKRYASTSNLJHNJG-SFHVURJKSA-N
XLogP3.39
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165024623
(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 164963222
4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165038942
(4S)-4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165063320
tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 164963223
(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970
(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione
CID 164963862
3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649129
4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165012570
(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157406757
(4R)-4-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4S)-4-(7-methoxybenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione;(4R)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165006760

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione (CID 165058816) is (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is O=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5=O)ccc4c23)C(=O)C1.
What is the InChIKey of (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
The InChIKey is KRYASTSNLJHNJG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N2O5/c26-15-4-6-18(19(27)13-15)23-22-17-7-5-16(12-14(17)3-8-20(22)30-24-23)29-11-10-25-9-1-2-21(25)28/h3,5,7-8,12,18H,1-2,4,6,9-11,13H2/t18-/m0/s1.
What are the key properties of (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione?
(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione has a molecular weight of 406.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 165058816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).