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

C22H24BrN3OS — CID 59767043

IUPAC4-bromo-10-cyclohexyl-13-cyclopropyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESO=C1C2Cc3c([nH]c4ccc(Br)cc34)C(C3CCCCC3)N2C(=S)N1C1CC1
InChIInChI=1S/C22H24BrN3OS/c23-13-6-9-17-15(10-13)16-11-18-21(27)25(14-7-8-14)22(28)26(18)20(19(16)24-17)12-4-2-1-3-5-12/h6,9-10,12,14,18,20,24H,1-5,7-8,11H2
InChIKeyZHEODJUHLBQBDP-UHFFFAOYSA-N
MW458.43 g/mol
LogP5.07
Rot. Bonds2

About 4-bromo-10-cyclohexyl-13-cyclopropyl-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-10-cyclohexyl-13-cyclopropyl-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 59767043) has the molecular formula C22H24BrN3OS and a molecular weight of 458.43 g/mol. Its IUPAC name is 4-bromo-10-cyclohexyl-13-cyclopropyl-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-10-cyclohexyl-13-cyclopropyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID59767043
Molecular FormulaC22H24BrN3OS
Molecular Weight458.43 g/mol
Exact Mass457.08
IUPAC Name4-bromo-10-cyclohexyl-13-cyclopropyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESO=C1C2Cc3c([nH]c4ccc(Br)cc34)C(C3CCCCC3)N2C(=S)N1C1CC1
InChIInChI=1S/C22H24BrN3OS/c23-13-6-9-17-15(10-13)16-11-18-21(27)25(14-7-8-14)22(28)26(18)20(19(16)24-17)12-4-2-1-3-5-12/h6,9-10,12,14,18,20,24H,1-5,7-8,11H2
InChIKeyZHEODJUHLBQBDP-UHFFFAOYSA-N
XLogP5.07
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-10-cyclohexyl-13-cyclopropyl-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-10-cyclohexyl-13-cyclopropyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767043) is 4-bromo-10-cyclohexyl-13-cyclopropyl-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-10-cyclohexyl-13-cyclopropyl-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-10-cyclohexyl-13-cyclopropyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is O=C1C2Cc3c([nH]c4ccc(Br)cc34)C(C3CCCCC3)N2C(=S)N1C1CC1.
What is the InChIKey of 4-bromo-10-cyclohexyl-13-cyclopropyl-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 ZHEODJUHLBQBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3OS/c23-13-6-9-17-15(10-13)16-11-18-21(27)25(14-7-8-14)22(28)26(18)20(19(16)24-17)12-4-2-1-3-5-12/h6,9-10,12,14,18,20,24H,1-5,7-8,11H2.
What are the key properties of 4-bromo-10-cyclohexyl-13-cyclopropyl-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-10-cyclohexyl-13-cyclopropyl-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 458.43 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-cyclohexyl-13-cyclopropyl-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 59767043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).