tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate

C17H19BrClFN2O4 — CID 146242675

IUPACtert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2C(=O)COc3c2cc(Cl)c(Br)c3F)C1
InChIInChI=1S/C17H19BrClFN2O4/c1-17(2,3)26-16(24)21-5-9(6-21)7-22-11-4-10(19)13(18)14(20)15(11)25-8-12(22)23/h4,9H,5-8H2,1-3H3
InChIKeyMMAJUROQEJCBAN-UHFFFAOYSA-N
MW449.70 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate (PubChem CID 146242675) has the molecular formula C17H19BrClFN2O4 and a molecular weight of 449.70 g/mol. Its IUPAC name is tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate
PubChem CID146242675
Molecular FormulaC17H19BrClFN2O4
Molecular Weight449.70 g/mol
Exact Mass448.02
IUPAC Nametert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2C(=O)COc3c2cc(Cl)c(Br)c3F)C1
InChIInChI=1S/C17H19BrClFN2O4/c1-17(2,3)26-16(24)21-5-9(6-21)7-22-11-4-10(19)13(18)14(20)15(11)25-8-12(22)23/h4,9H,5-8H2,1-3H3
InChIKeyMMAJUROQEJCBAN-UHFFFAOYSA-N
XLogP3.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.70
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-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-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
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
tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242382
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 166816529
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
3-[[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274782
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate (CID 146242675) is tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2C(=O)COc3c2cc(Cl)c(Br)c3F)C1.
What is the InChIKey of tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate?
The InChIKey is MMAJUROQEJCBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClFN2O4/c1-17(2,3)26-16(24)21-5-9(6-21)7-22-11-4-10(19)13(18)14(20)15(11)25-8-12(22)23/h4,9H,5-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate has a molecular weight of 449.70 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146242675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).