6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

C18H14BrNO4S — CID 145494620

IUPAC6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
SMILESCSc1ccc2c(c1)C(C)(C)c1cc3oc(=O)c(Br)c(O)c3c(=O)n1-2
InChIInChI=1S/C18H14BrNO4S/c1-18(2)9-6-8(25-3)4-5-10(9)20-12(18)7-11-13(16(20)22)15(21)14(19)17(23)24-11/h4-7,21H,1-3H3
InChIKeyFEYVXTXCBDIIQF-UHFFFAOYSA-N
MW420.28 g/mol
LogP3.77
Rot. Bonds1

About 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (PubChem CID 145494620) has the molecular formula C18H14BrNO4S and a molecular weight of 420.28 g/mol. Its IUPAC name is 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.

Molecular Properties

Compound Name6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
PubChem CID145494620
Molecular FormulaC18H14BrNO4S
Molecular Weight420.28 g/mol
Exact Mass418.98
IUPAC Name6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
SMILESCSc1ccc2c(c1)C(C)(C)c1cc3oc(=O)c(Br)c(O)c3c(=O)n1-2
InChIInChI=1S/C18H14BrNO4S/c1-18(2)9-6-8(25-3)4-5-10(9)20-12(18)7-11-13(16(20)22)15(21)14(19)17(23)24-11/h4-7,21H,1-3H3
InChIKeyFEYVXTXCBDIIQF-UHFFFAOYSA-N
XLogP3.77
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The IUPAC name of 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (CID 145494620) is 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.
What is the SMILES notation for 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The canonical SMILES for 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is CSc1ccc2c(c1)C(C)(C)c1cc3oc(=O)c(Br)c(O)c3c(=O)n1-2.
What is the InChIKey of 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The InChIKey is FEYVXTXCBDIIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4S/c1-18(2)9-6-8(25-3)4-5-10(9)20-12(18)7-11-13(16(20)22)15(21)14(19)17(23)24-11/h4-7,21H,1-3H3.
What are the key properties of 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione has a molecular weight of 420.28 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-hydroxy-17,17-dimethyl-14-methylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is sourced from PubChem (CID 145494620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).