1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione

C26H27FN4O3 — CID 157023660

IUPAC1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione
SMILESCN(C)CCn1c(=O)c(=O)n(CC2CNC2)c2cc(F)c(-c3cc(O)cc4ccccc34)cc21
InChIInChI=1S/C26H27FN4O3/c1-29(2)7-8-30-23-11-21(20-10-18(32)9-17-5-3-4-6-19(17)20)22(27)12-24(23)31(26(34)25(30)33)15-16-13-28-14-16/h3-6,9-12,16,28,32H,7-8,13-15H2,1-2H3
InChIKeyXDRJQLXIDXJCJC-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.61
Rot. Bonds6

About 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione

1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione (PubChem CID 157023660) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione
PubChem CID157023660
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione
SMILESCN(C)CCn1c(=O)c(=O)n(CC2CNC2)c2cc(F)c(-c3cc(O)cc4ccccc34)cc21
InChIInChI=1S/C26H27FN4O3/c1-29(2)7-8-30-23-11-21(20-10-18(32)9-17-5-3-4-6-19(17)20)22(27)12-24(23)31(26(34)25(30)33)15-16-13-28-14-16/h3-6,9-12,16,28,32H,7-8,13-15H2,1-2H3
InChIKeyXDRJQLXIDXJCJC-UHFFFAOYSA-N
XLogP2.61
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione?
The IUPAC name of 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione (CID 157023660) is 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione is CN(C)CCn1c(=O)c(=O)n(CC2CNC2)c2cc(F)c(-c3cc(O)cc4ccccc34)cc21.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione?
The InChIKey is XDRJQLXIDXJCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-29(2)7-8-30-23-11-21(20-10-18(32)9-17-5-3-4-6-19(17)20)22(27)12-24(23)31(26(34)25(30)33)15-16-13-28-14-16/h3-6,9-12,16,28,32H,7-8,13-15H2,1-2H3.
What are the key properties of 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione?
1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione has a molecular weight of 462.53 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-4-[2-(dimethylamino)ethyl]-7-fluoro-6-(3-hydroxynaphthalen-1-yl)quinoxaline-2,3-dione is sourced from PubChem (CID 157023660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).