4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione

C22H18FN3O3 — CID 157023641

IUPAC4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-c3cc(O)cc4ccccc34)c(F)cc2n(CC2CNC2)c1=O
InChIInChI=1S/C22H18FN3O3/c23-18-8-20-19(25-21(28)22(29)26(20)11-12-9-24-10-12)7-17(18)16-6-14(27)5-13-3-1-2-4-15(13)16/h1-8,12,24,27H,9-11H2,(H,25,28)
InChIKeyGIAAOERHPDBCFG-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.57
Rot. Bonds3

About 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione

4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione (PubChem CID 157023641) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione
PubChem CID157023641
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(-c3cc(O)cc4ccccc34)c(F)cc2n(CC2CNC2)c1=O
InChIInChI=1S/C22H18FN3O3/c23-18-8-20-19(25-21(28)22(29)26(20)11-12-9-24-10-12)7-17(18)16-6-14(27)5-13-3-1-2-4-15(13)16/h1-8,12,24,27H,9-11H2,(H,25,28)
InChIKeyGIAAOERHPDBCFG-UHFFFAOYSA-N
XLogP2.57
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione (CID 157023641) is 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc(-c3cc(O)cc4ccccc34)c(F)cc2n(CC2CNC2)c1=O.
What is the InChIKey of 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione?
The InChIKey is GIAAOERHPDBCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c23-18-8-20-19(25-21(28)22(29)26(20)11-12-9-24-10-12)7-17(18)16-6-14(27)5-13-3-1-2-4-15(13)16/h1-8,12,24,27H,9-11H2,(H,25,28).
What are the key properties of 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione?
4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione has a molecular weight of 391.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 157023641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).