tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate

C16H14BrN5O3S — CID 164547326

IUPACtert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C16H14BrN5O3S/c1-16(2,3)25-15(24)19-7-4-8-11(18-5-7)12-10(13(23)20-8)14-22(21-12)6-9(17)26-14/h4-6H,1-3H3,(H,19,24)(H,20,23)
InChIKeyBNACKMRMTWYUGR-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.89
Rot. Bonds1

About tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate

tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate (PubChem CID 164547326) has the molecular formula C16H14BrN5O3S and a molecular weight of 436.29 g/mol. Its IUPAC name is tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate
PubChem CID164547326
Molecular FormulaC16H14BrN5O3S
Molecular Weight436.29 g/mol
Exact Mass435.00
IUPAC Nametert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C16H14BrN5O3S/c1-16(2,3)25-15(24)19-7-4-8-11(18-5-7)12-10(13(23)20-8)14-22(21-12)6-9(17)26-14/h4-6H,1-3H3,(H,19,24)(H,20,23)
InChIKeyBNACKMRMTWYUGR-UHFFFAOYSA-N
XLogP3.89
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate with MolForge

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Related Compounds

2-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]-5H-[1,3]thiazolo[5,4-c][1,7]naphthyridin-4-one
CID 70849610
N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 164547122
2-(3,3-difluoropiperidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 164547174
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 164547442
N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide
CID 164547448
2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 164547477
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 164547878
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 164547949
N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 164547984
2-(4,4-difluoropiperidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
CID 164548296
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 167138676
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
CID 167138686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate?
The IUPAC name of tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate (CID 164547326) is tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate is CC(C)(C)OC(=O)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12.
What is the InChIKey of tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate?
The InChIKey is BNACKMRMTWYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O3S/c1-16(2,3)25-15(24)19-7-4-8-11(18-5-7)12-10(13(23)20-8)14-22(21-12)6-9(17)26-14/h4-6H,1-3H3,(H,19,24)(H,20,23).
What are the key properties of tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate?
tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate has a molecular weight of 436.29 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)carbamate is sourced from PubChem (CID 164547326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).