tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

C16H20BrN3O4 — CID 150070233

IUPACtert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N2Cc3cc(Br)cnc3OC[C@@H]2C1
InChIInChI=1S/C16H20BrN3O4/c1-16(2,3)24-15(22)19-7-12-9-23-14-10(4-11(17)5-18-14)6-20(12)13(21)8-19/h4-5,12H,6-9H2,1-3H3/t12-/m0/s1
InChIKeyDPCRGHMAXAGDRI-LBPRGKRZSA-N
MW398.26 g/mol
LogP2.18
Rot. Bonds

About tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (PubChem CID 150070233) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
PubChem CID150070233
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Nametert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N2Cc3cc(Br)cnc3OC[C@@H]2C1
InChIInChI=1S/C16H20BrN3O4/c1-16(2,3)24-15(22)19-7-12-9-23-14-10(4-11(17)5-18-14)6-20(12)13(21)8-19/h4-5,12H,6-9H2,1-3H3/t12-/m0/s1
InChIKeyDPCRGHMAXAGDRI-LBPRGKRZSA-N
XLogP2.18
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate with MolForge

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Related Compounds

5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
CID 175929276
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 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
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-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 159373493
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate
CID 176584788

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (CID 150070233) is tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N2Cc3cc(Br)cnc3OC[C@@H]2C1.
What is the InChIKey of tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The InChIKey is DPCRGHMAXAGDRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20BrN3O4/c1-16(2,3)24-15(22)19-7-12-9-23-14-10(4-11(17)5-18-14)6-20(12)13(21)8-19/h4-5,12H,6-9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is sourced from PubChem (CID 150070233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).