6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid

C20H20FNO5 — CID 157237023

IUPAC6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid
SMILESC#CCN1C(=O)C2(CC2)Oc2cc(F)c(CC(=O)CC(C)CC(=O)O)cc21
InChIInChI=1S/C20H20FNO5/c1-3-6-22-16-10-13(9-14(23)7-12(2)8-18(24)25)15(21)11-17(16)27-20(4-5-20)19(22)26/h1,10-12H,4-9H2,2H3,(H,24,25)
InChIKeyAUTFDDWENZRTGN-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.33
Rot. Bonds7

About 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid

6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid (PubChem CID 157237023) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid.

Molecular Properties

Compound Name6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid
PubChem CID157237023
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid
SMILESC#CCN1C(=O)C2(CC2)Oc2cc(F)c(CC(=O)CC(C)CC(=O)O)cc21
InChIInChI=1S/C20H20FNO5/c1-3-6-22-16-10-13(9-14(23)7-12(2)8-18(24)25)15(21)11-17(16)27-20(4-5-20)19(22)26/h1,10-12H,4-9H2,2H3,(H,24,25)
InChIKeyAUTFDDWENZRTGN-UHFFFAOYSA-N
XLogP2.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid?
The IUPAC name of 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid (CID 157237023) is 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid.
What is the SMILES notation for 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid?
The canonical SMILES for 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid is C#CCN1C(=O)C2(CC2)Oc2cc(F)c(CC(=O)CC(C)CC(=O)O)cc21.
What is the InChIKey of 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid?
The InChIKey is AUTFDDWENZRTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-3-6-22-16-10-13(9-14(23)7-12(2)8-18(24)25)15(21)11-17(16)27-20(4-5-20)19(22)26/h1,10-12H,4-9H2,2H3,(H,24,25).
What are the key properties of 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid?
6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid has a molecular weight of 373.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methyl-5-oxohexanoic acid is sourced from PubChem (CID 157237023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).