tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate

C17H18BrFN2O2 — CID 175991337

IUPACtert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc3c(F)cc(Br)cc3c2C1
InChIInChI=1S/C17H18BrFN2O2/c1-17(2,3)23-16(22)21-5-4-10-8-20-15-12(13(10)9-21)6-11(18)7-14(15)19/h6-8H,4-5,9H2,1-3H3
InChIKeyDSZFLVQPSQGBEG-UHFFFAOYSA-N
MW381.25 g/mol
LogP4.43
Rot. Bonds

About tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate

tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate (PubChem CID 175991337) has the molecular formula C17H18BrFN2O2 and a molecular weight of 381.25 g/mol. Its IUPAC name is tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
PubChem CID175991337
Molecular FormulaC17H18BrFN2O2
Molecular Weight381.25 g/mol
Exact Mass380.05
IUPAC Nametert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc3c(F)cc(Br)cc3c2C1
InChIInChI=1S/C17H18BrFN2O2/c1-17(2,3)23-16(22)21-5-4-10-8-20-15-12(13(10)9-21)6-11(18)7-14(15)19/h6-8H,4-5,9H2,1-3H3
InChIKeyDSZFLVQPSQGBEG-UHFFFAOYSA-N
XLogP4.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-bromo-8-fluoroquinazolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176737012
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167656449
tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 169081628
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174453
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134343506
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate (CID 175991337) is tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cnc3c(F)cc(Br)cc3c2C1.
What is the InChIKey of tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate?
The InChIKey is DSZFLVQPSQGBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O2/c1-17(2,3)23-16(22)21-5-4-10-8-20-15-12(13(10)9-21)6-11(18)7-14(15)19/h6-8H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate?
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate has a molecular weight of 381.25 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate is sourced from PubChem (CID 175991337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).