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

C31H31FN4O4 — CID 157023645

IUPAC6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(C[C@@H]3CCCN3C)c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1
InChIInChI=1S/C31H31FN4O4/c1-3-29(38)34-15-19(16-34)17-35-28-14-26(32)25(24-12-22(37)11-20-7-4-5-9-23(20)24)13-27(28)36(31(40)30(35)39)18-21-8-6-10-33(21)2/h3-5,7,9,11-14,19,21,37H,1,6,8,10,15-18H2,2H3/t21-/m0/s1
InChIKeyZXFCFOKYVWFMEK-NRFANRHFSA-N
MW542.61 g/mol
LogP3.57
Rot. Bonds6

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

6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 157023645) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
PubChem CID157023645
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC Name6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(C[C@@H]3CCCN3C)c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1
InChIInChI=1S/C31H31FN4O4/c1-3-29(38)34-15-19(16-34)17-35-28-14-26(32)25(24-12-22(37)11-20-7-4-5-9-23(20)24)13-27(28)36(31(40)30(35)39)18-21-8-6-10-33(21)2/h3-5,7,9,11-14,19,21,37H,1,6,8,10,15-18H2,2H3/t21-/m0/s1
InChIKeyZXFCFOKYVWFMEK-NRFANRHFSA-N
XLogP3.57
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]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 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The IUPAC name of 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 157023645) is 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.
What is the SMILES notation for 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The canonical SMILES for 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)n(C[C@@H]3CCCN3C)c3cc(-c4cc(O)cc5ccccc45)c(F)cc32)C1.
What is the InChIKey of 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is ZXFCFOKYVWFMEK-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-3-29(38)34-15-19(16-34)17-35-28-14-26(32)25(24-12-22(37)11-20-7-4-5-9-23(20)24)13-27(28)36(31(40)30(35)39)18-21-8-6-10-33(21)2/h3-5,7,9,11-14,19,21,37H,1,6,8,10,15-18H2,2H3/t21-/m0/s1.
What are the key properties of 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 542.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 157023645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).