4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C26H27BrN4O3S — CID 59767091

IUPAC4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C26H27BrN4O3S/c1-29-25(32)22-15-20-19-14-17(27)4-7-21(19)28-23(20)24(31(22)26(29)35)16-2-5-18(6-3-16)34-13-10-30-8-11-33-12-9-30/h2-7,14,22,24,28H,8-13,15H2,1H3
InChIKeyWISOMAKLNCXYTL-UHFFFAOYSA-N
MW555.50 g/mol
LogP3.71
Rot. Bonds5

About 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 59767091) has the molecular formula C26H27BrN4O3S and a molecular weight of 555.50 g/mol. Its IUPAC name is 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

Compound Name4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID59767091
Molecular FormulaC26H27BrN4O3S
Molecular Weight555.50 g/mol
Exact Mass554.10
IUPAC Name4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C26H27BrN4O3S/c1-29-25(32)22-15-20-19-14-17(27)4-7-21(19)28-23(20)24(31(22)26(29)35)16-2-5-18(6-3-16)34-13-10-30-8-11-33-12-9-30/h2-7,14,22,24,28H,8-13,15H2,1H3
InChIKeyWISOMAKLNCXYTL-UHFFFAOYSA-N
XLogP3.71
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The IUPAC name of 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767091) is 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.
What is the SMILES notation for 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The canonical SMILES for 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is CN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S.
What is the InChIKey of 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The InChIKey is WISOMAKLNCXYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3S/c1-29-25(32)22-15-20-19-14-17(27)4-7-21(19)28-23(20)24(31(22)26(29)35)16-2-5-18(6-3-16)34-13-10-30-8-11-33-12-9-30/h2-7,14,22,24,28H,8-13,15H2,1H3.
What are the key properties of 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 555.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-methyl-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 59767091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).