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

C26H26BrN3O2S — CID 167736322

IUPAC(10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1ccc([C@H]2c3[nH]c4ccc(Br)cc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
InChIInChI=1S/C26H26BrN3O2S/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17/h7-13,17,22,24,28H,2-6,14H2,1H3/t22-,24+/m1/s1
InChIKeyWFMYUKAIOWLABZ-VWNXMTODSA-N
MW524.48 g/mol
LogP5.71
Rot. Bonds3

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

(10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 167736322) has the molecular formula C26H26BrN3O2S and a molecular weight of 524.48 g/mol. Its IUPAC name is (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 Name(10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID167736322
Molecular FormulaC26H26BrN3O2S
Molecular Weight524.48 g/mol
Exact Mass523.09
IUPAC Name(10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1ccc([C@H]2c3[nH]c4ccc(Br)cc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
InChIInChI=1S/C26H26BrN3O2S/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17/h7-13,17,22,24,28H,2-6,14H2,1H3/t22-,24+/m1/s1
InChIKeyWFMYUKAIOWLABZ-VWNXMTODSA-N
XLogP5.71
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 167736322) is (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is COc1ccc([C@H]2c3[nH]c4ccc(Br)cc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1.
What is the InChIKey of (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 WFMYUKAIOWLABZ-VWNXMTODSA-N. The full InChI is InChI=1S/C26H26BrN3O2S/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17/h7-13,17,22,24,28H,2-6,14H2,1H3/t22-,24+/m1/s1.
What are the key properties of (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
(10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 524.48 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-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 167736322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).