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

C27H30BrClFN3O4 — CID 157023720

IUPACtert-butyl 3-[[6-bromo-7-chloro-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCc1cccc(C(C)C)c1-n1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c21
InChIInChI=1S/C27H30BrClFN3O4/c1-14(2)17-9-7-8-15(3)22(17)33-23-19(10-18(29)20(28)21(23)30)32(24(34)25(33)35)13-16-11-31(12-16)26(36)37-27(4,5)6/h7-10,14,16H,11-13H2,1-6H3
InChIKeyGDIOWIDGNNQSSB-UHFFFAOYSA-N
MW594.91 g/mol
LogP6.01
Rot. Bonds4

About 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

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 (PubChem CID 157023720) has the molecular formula C27H30BrClFN3O4 and a molecular weight of 594.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[[6-bromo-7-chloro-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID157023720
Molecular FormulaC27H30BrClFN3O4
Molecular Weight594.91 g/mol
Exact Mass593.11
IUPAC Nametert-butyl 3-[[6-bromo-7-chloro-5-fluoro-4-(2-methyl-6-propan-2-ylphenyl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylate
SMILESCc1cccc(C(C)C)c1-n1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c21
InChIInChI=1S/C27H30BrClFN3O4/c1-14(2)17-9-7-8-15(3)22(17)33-23-19(10-18(29)20(28)21(23)30)32(24(34)25(33)35)13-16-11-31(12-16)26(36)37-27(4,5)6/h7-10,14,16H,11-13H2,1-6H3
InChIKeyGDIOWIDGNNQSSB-UHFFFAOYSA-N
XLogP6.01
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.91
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 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

tert-butyl 3-[[7-chloro-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,3-dioxo-4H-quinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 157023716
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-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate
CID 146242675
tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 167318397
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
CID 90045422
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
CID 159708612
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C(C)C)c1-n1c(=O)c(=O)n(CC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(Br)c(F)c21.
What is the InChIKey of 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?
The InChIKey is GDIOWIDGNNQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClFN3O4/c1-14(2)17-9-7-8-15(3)22(17)33-23-19(10-18(29)20(28)21(23)30)32(24(34)25(33)35)13-16-11-31(12-16)26(36)37-27(4,5)6/h7-10,14,16H,11-13H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 594.91 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157023720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).