tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

C21H26BrN5O3S — CID 167141818

IUPACtert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
SMILESCc1nc(Br)cc2c1OC(C)c1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrN5O3S/c1-12-17-14(10-15(22)25-12)27(20(28)30-21(3,4)5)19-16(13(2)29-17)18(23-11-24-19)26-6-8-31-9-7-26/h10-11,13H,6-9H2,1-5H3
InChIKeyIZXSCNWUMQTEEH-UHFFFAOYSA-N
MW508.44 g/mol
LogP5.02
Rot. Bonds1

About tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (PubChem CID 167141818) has the molecular formula C21H26BrN5O3S and a molecular weight of 508.44 g/mol. Its IUPAC name is tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
PubChem CID167141818
Molecular FormulaC21H26BrN5O3S
Molecular Weight508.44 g/mol
Exact Mass507.09
IUPAC Nametert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
SMILESCc1nc(Br)cc2c1OC(C)c1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrN5O3S/c1-12-17-14(10-15(22)25-12)27(20(28)30-21(3,4)5)19-16(13(2)29-17)18(23-11-24-19)26-6-8-31-9-7-26/h10-11,13H,6-9H2,1-5H3
InChIKeyIZXSCNWUMQTEEH-UHFFFAOYSA-N
XLogP5.02
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The IUPAC name of tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (CID 167141818) is tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.
What is the SMILES notation for tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The canonical SMILES for tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is Cc1nc(Br)cc2c1OC(C)c1c(N3CCSCC3)ncnc1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The InChIKey is IZXSCNWUMQTEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O3S/c1-12-17-14(10-15(22)25-12)27(20(28)30-21(3,4)5)19-16(13(2)29-17)18(23-11-24-19)26-6-8-31-9-7-26/h10-11,13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate has a molecular weight of 508.44 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is sourced from PubChem (CID 167141818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).