6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

C35H30Cl2FN3O3 — CID 166816406

IUPAC6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4cccc5ccc(F)c(Cl)c45)c(Cl)cc32)C1
InChIInChI=1S/C35H30Cl2FN3O3/c1-5-30(42)39-16-21(17-39)18-40-28-15-26(36)25(24-11-7-9-22-12-13-27(38)32(37)31(22)24)14-29(28)41(35(44)34(40)43)33-20(4)8-6-10-23(33)19(2)3/h5-15,19,21H,1,16-18H2,2-4H3
InChIKeyNXDBCVWOGZNMAR-UHFFFAOYSA-N
MW630.55 g/mol
LogP7.49
Rot. Bonds6

About 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione

6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (PubChem CID 166816406) has the molecular formula C35H30Cl2FN3O3 and a molecular weight of 630.55 g/mol. Its IUPAC name is 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
PubChem CID166816406
Molecular FormulaC35H30Cl2FN3O3
Molecular Weight630.55 g/mol
Exact Mass629.16
IUPAC Name6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
SMILESC=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4cccc5ccc(F)c(Cl)c45)c(Cl)cc32)C1
InChIInChI=1S/C35H30Cl2FN3O3/c1-5-30(42)39-16-21(17-39)18-40-28-15-26(36)25(24-11-7-9-22-12-13-27(38)32(37)31(22)24)14-29(28)41(35(44)34(40)43)33-20(4)8-6-10-23(33)19(2)3/h5-15,19,21H,1,16-18H2,2-4H3
InChIKeyNXDBCVWOGZNMAR-UHFFFAOYSA-N
XLogP7.49
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-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

Related Compounds

6-chloro-7-(2-chloro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
CID 166816467
tert-butyl 3-[[6-bromo-7-chloro-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 157023720
6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
CID 166816491
7-(3-amino-2-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163491193
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
CID 166816496
7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817715
7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817709
7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 163378453
3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175334385
7-(2-chloro-6-hydroxyphenyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235217
1-[3-[[5-chloro-4-(4-chloro-3-hydroxyphenyl)-2-(2-methyl-6-propan-2-ylanilino)anilino]methyl]azetidin-1-yl]prop-2-en-1-one
CID 166816459
7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016954

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The IUPAC name of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione (CID 166816406) is 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione.
What is the SMILES notation for 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The canonical SMILES for 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is C=CC(=O)N1CC(Cn2c(=O)c(=O)n(-c3c(C)cccc3C(C)C)c3cc(-c4cccc5ccc(F)c(Cl)c45)c(Cl)cc32)C1.
What is the InChIKey of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is NXDBCVWOGZNMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2FN3O3/c1-5-30(42)39-16-21(17-39)18-40-28-15-26(36)25(24-11-7-9-22-12-13-27(38)32(37)31(22)24)14-29(28)41(35(44)34(40)43)33-20(4)8-6-10-23(33)19(2)3/h5-15,19,21H,1,16-18H2,2-4H3.
What are the key properties of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione?
6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 630.55 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 166816406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).