tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

C19H25BrN2O2S — CID 21302756

IUPACtert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(Br)cc3c1N2CCCS3
InChIInChI=1S/C19H25BrN2O2S/c1-19(2,3)24-18(23)21-7-5-15-14(11-21)13-9-12(20)10-16-17(13)22(15)6-4-8-25-16/h9-10,14-15H,4-8,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyWIZVWPUNTQDTBP-GJZGRUSLSA-N
MW425.39 g/mol
LogP4.86
Rot. Bonds

About tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (PubChem CID 21302756) has the molecular formula C19H25BrN2O2S and a molecular weight of 425.39 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
PubChem CID21302756
Molecular FormulaC19H25BrN2O2S
Molecular Weight425.39 g/mol
Exact Mass424.08
IUPAC Nametert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(Br)cc3c1N2CCCS3
InChIInChI=1S/C19H25BrN2O2S/c1-19(2,3)24-18(23)21-7-5-15-14(11-21)13-9-12(20)10-16-17(13)22(15)6-4-8-25-16/h9-10,14-15H,4-8,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyWIZVWPUNTQDTBP-GJZGRUSLSA-N
XLogP4.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate with MolForge

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Related Compounds

tert-butyl (11S,16R)-3-cyclohexyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302760
tert-butyl (11S,16R)-3-phenylsulfanyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302772
tert-butyl (11S,16R)-3-bromo-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586435
tert-butyl (10R,15S)-7-bromo-4,4-dioxo-4λ6-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302666
tert-butyl (11S,16R)-4-methoxy-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302780
tert-butyl (11S,17S)-3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.7.1.05,18.011,17]octadeca-1(18),2,4-triene-14-carboxylate
CID 21302785
tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67182325
tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
CID 59144137
tert-butyl 3-(4-methoxy-2-methylphenyl)-2-methyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 22735690
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl (11S,16R)-3-amino-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586437
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The IUPAC name of tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (CID 21302756) is tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The canonical SMILES for tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(Br)cc3c1N2CCCS3.
What is the InChIKey of tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The InChIKey is WIZVWPUNTQDTBP-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25BrN2O2S/c1-19(2,3)24-18(23)21-7-5-15-14(11-21)13-9-12(20)10-16-17(13)22(15)6-4-8-25-16/h9-10,14-15H,4-8,11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate has a molecular weight of 425.39 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is sourced from PubChem (CID 21302756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).