tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate

C22H22BrFN4O3S — CID 170284381

IUPACtert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate
SMILESCCSc1nc2c3c4c(c(Br)c(F)c3n1)COC4C1=C3CC(CN3C(=O)OC(C)(C)C)N12
InChIInChI=1S/C22H22BrFN4O3S/c1-5-32-20-25-16-13-12-10(14(23)15(16)24)8-30-18(12)17-11-6-9(28(17)19(13)26-20)7-27(11)21(29)31-22(2,3)4/h9,18H,5-8H2,1-4H3
InChIKeyNKTXMQLZCDXUPG-UHFFFAOYSA-N
MW521.41 g/mol
LogP5.27
Rot. Bonds2

About tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate

tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate (PubChem CID 170284381) has the molecular formula C22H22BrFN4O3S and a molecular weight of 521.41 g/mol. Its IUPAC name is tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate
PubChem CID170284381
Molecular FormulaC22H22BrFN4O3S
Molecular Weight521.41 g/mol
Exact Mass520.06
IUPAC Nametert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate
SMILESCCSc1nc2c3c4c(c(Br)c(F)c3n1)COC4C1=C3CC(CN3C(=O)OC(C)(C)C)N12
InChIInChI=1S/C22H22BrFN4O3S/c1-5-32-20-25-16-13-12-10(14(23)15(16)24)8-30-18(12)17-11-6-9(28(17)19(13)26-20)7-27(11)21(29)31-22(2,3)4/h9,18H,5-8H2,1-4H3
InChIKeyNKTXMQLZCDXUPG-UHFFFAOYSA-N
XLogP5.27
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate?
The IUPAC name of tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate (CID 170284381) is tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate.
What is the SMILES notation for tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate?
The canonical SMILES for tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate is CCSc1nc2c3c4c(c(Br)c(F)c3n1)COC4C1=C3CC(CN3C(=O)OC(C)(C)C)N12.
What is the InChIKey of tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate?
The InChIKey is NKTXMQLZCDXUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O3S/c1-5-32-20-25-16-13-12-10(14(23)15(16)24)8-30-18(12)17-11-6-9(28(17)19(13)26-20)7-27(11)21(29)31-22(2,3)4/h9,18H,5-8H2,1-4H3.
What are the key properties of tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate?
tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate has a molecular weight of 521.41 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-bromo-16-ethylsulfanyl-13-fluoro-9-oxa-2,5,15,17-tetrazahexacyclo[9.6.2.13,6.02,7.08,19.014,18]icosa-1(17),6,11(19),12,14(18),15-hexaene-5-carboxylate is sourced from PubChem (CID 170284381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).