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

C21H18ClFN2O6 — CID 19371414

IUPAC2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESC#CCN1C(=O)COc2cc(F)c(N(C(=O)CCl)C(=O)C3=C(C(=O)O)CCCC3)cc21
InChIInChI=1S/C21H18ClFN2O6/c1-2-7-24-16-9-15(14(23)8-17(16)31-11-19(24)27)25(18(26)10-22)20(28)12-5-3-4-6-13(12)21(29)30/h1,8-9H,3-7,10-11H2,(H,29,30)
InChIKeyDVEYQJZXWOSSRH-UHFFFAOYSA-N
MW448.83 g/mol
LogP2.24
Rot. Bonds5

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

2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 19371414) has the molecular formula C21H18ClFN2O6 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID19371414
Molecular FormulaC21H18ClFN2O6
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESC#CCN1C(=O)COc2cc(F)c(N(C(=O)CCl)C(=O)C3=C(C(=O)O)CCCC3)cc21
InChIInChI=1S/C21H18ClFN2O6/c1-2-7-24-16-9-15(14(23)8-17(16)31-11-19(24)27)25(18(26)10-22)20(28)12-5-3-4-6-13(12)21(29)30/h1,8-9H,3-7,10-11H2,(H,29,30)
InChIKeyDVEYQJZXWOSSRH-UHFFFAOYSA-N
XLogP2.24
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 146327317
7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
CID 57027432
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
9-chloro-8-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429740
6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 90429732
N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide
CID 14624839

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid (CID 19371414) is 2-[(2-chloroacetyl)-(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-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloroacetyl)-(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(N(C(=O)CCl)C(=O)C3=C(C(=O)O)CCCC3)cc21.
What is the InChIKey of 2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is DVEYQJZXWOSSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O6/c1-2-7-24-16-9-15(14(23)8-17(16)31-11-19(24)27)25(18(26)10-22)20(28)12-5-3-4-6-13(12)21(29)30/h1,8-9H,3-7,10-11H2,(H,29,30).
What are the key properties of 2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 448.83 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 19371414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).