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

C17H15FN2O5 — CID 137454009

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

4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid (PubChem CID 137454009) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid
• PubChem CID: 137454009
• Molecular Formula: C17H15FN2O5
• Molecular Weight: 346.31 g/mol
• Exact Mass: 346.10
• IUPAC Name: 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid
• SMILES: C#CCN1C(=O)C2(CC2)Oc2cc(F)c(NC(=O)CCC(=O)O)cc21
• InChI: InChI=1S/C17H15FN2O5/c1-2-7-20-12-9-11(19-14(21)3-4-15(22)23)10(18)8-13(12)25-17(5-6-17)16(20)24/h1,8-9H,3-7H2,(H,19,21)(H,22,23)
• InChIKey: XTDSKXNMOFEAHE-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.31
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid (CID 137454009) is 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid is C#CCN1C(=O)C2(CC2)Oc2cc(F)c(NC(=O)CCC(=O)O)cc21.

What is the InChIKey of 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid?

The InChIKey is XTDSKXNMOFEAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-2-7-20-12-9-11(19-14(21)3-4-15(22)23)10(18)8-13(12)25-17(5-6-17)16(20)24/h1,8-9H,3-7H2,(H,19,21)(H,22,23).

What are the key properties of 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid?

4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid has a molecular weight of 346.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 137454009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).