(4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine

C22H18FN3O2 — CID 71141446

IUPAC(4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine
SMILESCC1(C)O/C(=C2/CONc3cc(F)ccc32)C=C1c1ccc2nccnc2c1
InChIInChI=1S/C22H18FN3O2/c1-22(2)17(13-3-6-18-20(9-13)25-8-7-24-18)11-21(28-22)16-12-27-26-19-10-14(23)4-5-15(16)19/h3-11,26H,12H2,1-2H3/b21-16-
InChIKeyXBCMEXSFBRZOIK-PGMHBOJBSA-N
MW375.40 g/mol
LogP4.73
Rot. Bonds1

About (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine

(4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine (PubChem CID 71141446) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine.

Molecular Properties

Compound Name(4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine
PubChem CID71141446
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name(4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine
SMILESCC1(C)O/C(=C2/CONc3cc(F)ccc32)C=C1c1ccc2nccnc2c1
InChIInChI=1S/C22H18FN3O2/c1-22(2)17(13-3-6-18-20(9-13)25-8-7-24-18)11-21(28-22)16-12-27-26-19-10-14(23)4-5-15(16)19/h3-11,26H,12H2,1-2H3/b21-16-
InChIKeyXBCMEXSFBRZOIK-PGMHBOJBSA-N
XLogP4.73
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine?
The IUPAC name of (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine (CID 71141446) is (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine.
What is the SMILES notation for (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine?
The canonical SMILES for (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine is CC1(C)O/C(=C2/CONc3cc(F)ccc32)C=C1c1ccc2nccnc2c1.
What is the InChIKey of (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine?
The InChIKey is XBCMEXSFBRZOIK-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-22(2)17(13-3-6-18-20(9-13)25-8-7-24-18)11-21(28-22)16-12-27-26-19-10-14(23)4-5-15(16)19/h3-11,26H,12H2,1-2H3/b21-16-.
What are the key properties of (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine?
(4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine has a molecular weight of 375.40 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(5,5-dimethyl-4-quinoxalin-6-ylfuran-2-ylidene)-7-fluoro-1H-2,1-benzoxazine is sourced from PubChem (CID 71141446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).