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

C29H31BrN2O6 — CID 146242382

IUPACtert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
SMILESCOCOc1cc(-c2cc3c(cc2Br)N(CC2CN(C(=O)OC(C)(C)C)C2)C(=O)CO3)c2ccccc2c1
InChIInChI=1S/C29H31BrN2O6/c1-29(2,3)38-28(34)31-13-18(14-31)15-32-25-12-24(30)23(11-26(25)36-16-27(32)33)22-10-20(37-17-35-4)9-19-7-5-6-8-21(19)22/h5-12,18H,13-17H2,1-4H3
InChIKeyLMDGCQRRBCBHEU-UHFFFAOYSA-N
MW583.48 g/mol
LogP5.84
Rot. Bonds6

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

tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 146242382) has the molecular formula C29H31BrN2O6 and a molecular weight of 583.48 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
PubChem CID146242382
Molecular FormulaC29H31BrN2O6
Molecular Weight583.48 g/mol
Exact Mass582.14
IUPAC Nametert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
SMILESCOCOc1cc(-c2cc3c(cc2Br)N(CC2CN(C(=O)OC(C)(C)C)C2)C(=O)CO3)c2ccccc2c1
InChIInChI=1S/C29H31BrN2O6/c1-29(2,3)38-28(34)31-13-18(14-31)15-32-25-12-24(30)23(11-26(25)36-16-27(32)33)22-10-20(37-17-35-4)9-19-7-5-6-8-21(19)22/h5-12,18H,13-17H2,1-4H3
InChIKeyLMDGCQRRBCBHEU-UHFFFAOYSA-N
XLogP5.84
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242512
7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
CID 146242640
tert-butyl 3-[(7-bromo-6-chloro-8-fluoro-3-oxo-1,4-benzoxazin-4-yl)methyl]azetidine-1-carboxylate
CID 146242675
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-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate
CID 163482639
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[2-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170683478
7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146247964
[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242623
tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 166449836
[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242332
tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 163774962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate (CID 146242382) is tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate is COCOc1cc(-c2cc3c(cc2Br)N(CC2CN(C(=O)OC(C)(C)C)C2)C(=O)CO3)c2ccccc2c1.
What is the InChIKey of tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?
The InChIKey is LMDGCQRRBCBHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O6/c1-29(2,3)38-28(34)31-13-18(14-31)15-32-25-12-24(30)23(11-26(25)36-16-27(32)33)22-10-20(37-17-35-4)9-19-7-5-6-8-21(19)22/h5-12,18H,13-17H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 583.48 g/mol, XLogP of 5.84, 6 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-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146242382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).