3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one

C18H16F4N2O — CID 5327797

IUPAC3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESO=C1Nc2ccc(F)cc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H16F4N2O/c19-13-5-6-14-15(9-13)24(10-12-3-4-12)17(16(25)23-14,18(20,21)22)8-7-11-1-2-11/h5-6,9,11-12H,1-4,10H2,(H,23,25)
InChIKeyAARKCCTUFHJGQG-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.71
Rot. Bonds2

About 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one

3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327797) has the molecular formula C18H16F4N2O and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327797
Molecular FormulaC18H16F4N2O
Molecular Weight352.33 g/mol
Exact Mass352.12
IUPAC Name3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESO=C1Nc2ccc(F)cc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H16F4N2O/c19-13-5-6-14-15(9-13)24(10-12-3-4-12)17(16(25)23-14,18(20,21)22)8-7-11-1-2-11/h5-6,9,11-12H,1-4,10H2,(H,23,25)
InChIKeyAARKCCTUFHJGQG-UHFFFAOYSA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Quinoxalinone deriv. 6a
CID 5327791
3-(2-Cyclopropylethynyl)-4-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 5327792
Quinoxalinone deriv. 6c
CID 5327793
Quinoxalinone deriv. 6d
CID 5327794
Quinoxalinone deriv. 6e
CID 5327795
Quinoxalinone deriv. 6f
CID 5327796
Quinoxalinone deriv. 6h
CID 5327798
Quinoxalinone deriv. 6i
CID 5327799
Quinoxalinone deriv. 6j
CID 5327800
Quinoxalinone deriv. 6m
CID 5327803
Quinoxalinone deriv. 6n
CID 5327804
Quinoxalinone deriv. 6o
CID 5327805

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327797) is 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one is O=C1Nc2ccc(F)cc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is AARKCCTUFHJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O/c19-13-5-6-14-15(9-13)24(10-12-3-4-12)17(16(25)23-14,18(20,21)22)8-7-11-1-2-11/h5-6,9,11-12H,1-4,10H2,(H,23,25).
What are the key properties of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one?
3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 352.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-fluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).