2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid

C19H17FN2O5 — CID 19371419

IUPAC2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=O)C3=C(C(=O)O)CCCC3)cc21
InChIInChI=1S/C19H17FN2O5/c1-2-7-22-15-9-14(13(20)8-16(15)27-10-17(22)23)21-18(24)11-5-3-4-6-12(11)19(25)26/h1,8-9H,3-7,10H2,(H,21,24)(H,25,26)
InChIKeyRNPIXQGDMOWBEB-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.08
Rot. Bonds4

About 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid

2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 19371419) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID19371419
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=O)C3=C(C(=O)O)CCCC3)cc21
InChIInChI=1S/C19H17FN2O5/c1-2-7-22-15-9-14(13(20)8-16(15)27-10-17(22)23)21-18(24)11-5-3-4-6-12(11)19(25)26/h1,8-9H,3-7,10H2,(H,21,24)(H,25,26)
InChIKeyRNPIXQGDMOWBEB-UHFFFAOYSA-N
XLogP2.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
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 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid (CID 19371419) is 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid is C#CCN1C(=O)COc2cc(F)c(NC(=O)C3=C(C(=O)O)CCCC3)cc21.
What is the InChIKey of 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is RNPIXQGDMOWBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5/c1-2-7-22-15-9-14(13(20)8-16(15)27-10-17(22)23)21-18(24)11-5-3-4-6-12(11)19(25)26/h1,8-9H,3-7,10H2,(H,21,24)(H,25,26).
What are the key properties of 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 372.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 19371419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).