6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione

C25H20FN3O4 — CID 157023663

IUPAC6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1
InChIInChI=1S/C25H20FN3O4/c1-2-23(31)28-11-14(12-28)13-29-22-10-20(26)19(9-21(22)27-24(32)25(29)33)18-8-16(30)7-15-5-3-4-6-17(15)18/h2-10,14,30H,1,11-13H2,(H,27,32)
InChIKeyLINPEGJDRJKWOU-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.00
Rot. Bonds4

About 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione

6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione (PubChem CID 157023663) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
PubChem CID157023663
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1
InChIInChI=1S/C25H20FN3O4/c1-2-23(31)28-11-14(12-28)13-29-22-10-20(26)19(9-21(22)27-24(32)25(29)33)18-8-16(30)7-15-5-3-4-6-17(15)18/h2-10,14,30H,1,11-13H2,(H,27,32)
InChIKeyLINPEGJDRJKWOU-UHFFFAOYSA-N
XLogP3.00
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione (CID 157023663) is 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)[nH]c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1.
What is the InChIKey of 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
The InChIKey is LINPEGJDRJKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-2-23(31)28-11-14(12-28)13-29-22-10-20(26)19(9-21(22)27-24(32)25(29)33)18-8-16(30)7-15-5-3-4-6-17(15)18/h2-10,14,30H,1,11-13H2,(H,27,32).
What are the key properties of 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione?
6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione has a molecular weight of 445.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 157023663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).