tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate

C15H18BrN3O4 — CID 166656668

IUPACtert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2NOCC[C@@H]2c2cc(Br)cnc21
InChIInChI=1S/C15H18BrN3O4/c1-15(2,3)23-14(21)19-12-10(6-8(16)7-17-12)9-4-5-22-18-11(9)13(19)20/h6-7,9,11,18H,4-5H2,1-3H3/t9-,11?/m1/s1
InChIKeyBKQBDVIBKFVSRA-BFHBGLAWSA-N
MW384.23 g/mol
LogP2.50
Rot. Bonds

About tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate

tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate (PubChem CID 166656668) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate
PubChem CID166656668
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Nametert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2NOCC[C@@H]2c2cc(Br)cnc21
InChIInChI=1S/C15H18BrN3O4/c1-15(2,3)23-14(21)19-12-10(6-8(16)7-17-12)9-4-5-22-18-11(9)13(19)20/h6-7,9,11,18H,4-5H2,1-3H3/t9-,11?/m1/s1
InChIKeyBKQBDVIBKFVSRA-BFHBGLAWSA-N
XLogP2.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(10bS)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 137362125
(4aS,10bR)-9-bromo-6-ethyl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-5-one
CID 129248659
tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 178002077
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 169410158
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 46737842
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate (CID 166656668) is tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2NOCC[C@@H]2c2cc(Br)cnc21.
What is the InChIKey of tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate?
The InChIKey is BKQBDVIBKFVSRA-BFHBGLAWSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-15(2,3)23-14(21)19-12-10(6-8(16)7-17-12)9-4-5-22-18-11(9)13(19)20/h6-7,9,11,18H,4-5H2,1-3H3/t9-,11?/m1/s1.
What are the key properties of tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate?
tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate has a molecular weight of 384.23 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10bR)-9-bromo-5-oxo-2,4,4a,10b-tetrahydro-1H-oxazino[3,4-c][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 166656668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).