(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione

C17H12FNO3 — CID 164963862

IUPAC(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC[C@@H](c2noc3ccc4cc(F)ccc4c23)C(=O)C1
InChIInChI=1S/C17H12FNO3/c18-10-2-4-12-9(7-10)1-6-15-16(12)17(19-22-15)13-5-3-11(20)8-14(13)21/h1-2,4,6-7,13H,3,5,8H2/t13-/m1/s1
InChIKeyCBLIUKKBFDYODW-CYBMUJFWSA-N
MW297.28 g/mol
LogP3.53
Rot. Bonds1

About (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione

(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione (PubChem CID 164963862) has the molecular formula C17H12FNO3 and a molecular weight of 297.28 g/mol. Its IUPAC name is (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione
PubChem CID164963862
Molecular FormulaC17H12FNO3
Molecular Weight297.28 g/mol
Exact Mass297.08
IUPAC Name(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC[C@@H](c2noc3ccc4cc(F)ccc4c23)C(=O)C1
InChIInChI=1S/C17H12FNO3/c18-10-2-4-12-9(7-10)1-6-15-16(12)17(19-22-15)13-5-3-11(20)8-14(13)21/h1-2,4,6-7,13H,3,5,8H2/t13-/m1/s1
InChIKeyCBLIUKKBFDYODW-CYBMUJFWSA-N
XLogP3.53
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165012570
(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
N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide
CID 165036265
(4S)-4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165063320
4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165038942
(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165058816
(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 164963222
(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
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 164963223
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione
CID 125479891

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione?
The IUPAC name of (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione (CID 164963862) is (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione.
What is the SMILES notation for (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione?
The canonical SMILES for (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione is O=C1CC[C@@H](c2noc3ccc4cc(F)ccc4c23)C(=O)C1.
What is the InChIKey of (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione?
The InChIKey is CBLIUKKBFDYODW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-10-2-4-12-9(7-10)1-6-15-16(12)17(19-22-15)13-5-3-11(20)8-14(13)21/h1-2,4,6-7,13H,3,5,8H2/t13-/m1/s1.
What are the key properties of (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione?
(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione has a molecular weight of 297.28 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 164963862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).