3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

C18H17F3N2O2 — CID 5327802

IUPAC3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2cc(OC)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2/c1-3-10-23-15-11-13(25-2)6-7-14(15)22-16(24)17(23,18(19,20)21)9-8-12-4-5-12/h3,6-7,11-12H,1,4-5,10H2,2H3,(H,22,24)
InChIKeyFVVHENWIXWYFLI-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.35
Rot. Bonds3

About 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327802) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327802
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2cc(OC)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2/c1-3-10-23-15-11-13(25-2)6-7-14(15)22-16(24)17(23,18(19,20)21)9-8-12-4-5-12/h3,6-7,11-12H,1,4-5,10H2,2H3,(H,22,24)
InChIKeyFVVHENWIXWYFLI-UHFFFAOYSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quinoxalinone deriv. 6k
CID 5327801
6-Ethoxy-2,3-quinoxalinediol
CID 683745
N-(3-methoxyphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 973150
N-[(3S)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 51003387
N-[1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53316949
N-[(3S)-1-[3-(trifluoromethoxy)phenyl]piperidin-3-yl]cyclopropanecarboxamide
CID 53316987
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242
N-[(3S)-1-[3-(difluoromethoxy)phenyl]piperidin-3-yl]cyclopropanecarboxamide
CID 53320893
1,4-Dihydro-6-methoxy-2,3-quinoxalinedione
CID 698550
1-Piperidineacetamide, N-(3-methoxyphenyl)-
CID 218188
9-Methoxy-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 20378655
3-(Trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327802) is 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is C=CCN1c2cc(OC)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is FVVHENWIXWYFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-3-10-23-15-11-13(25-2)6-7-14(15)22-16(24)17(23,18(19,20)21)9-8-12-4-5-12/h3,6-7,11-12H,1,4-5,10H2,2H3,(H,22,24).
What are the key properties of 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 350.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-6-methoxy-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).