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

C25H24BrN3O3S — CID 59767084

IUPAC4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(CC4CCCO4)C(=S)N32)cc1
InChIInChI=1S/C25H24BrN3O3S/c1-31-16-7-4-14(5-8-16)23-22-19(18-11-15(26)6-9-20(18)27-22)12-21-24(30)28(25(33)29(21)23)13-17-3-2-10-32-17/h4-9,11,17,21,23,27H,2-3,10,12-13H2,1H3
InChIKeyWWOAYYDNJHTTLU-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.56
Rot. Bonds4

About 4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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 59767084) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is 4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID59767084
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC Name4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(CC4CCCO4)C(=S)N32)cc1
InChIInChI=1S/C25H24BrN3O3S/c1-31-16-7-4-14(5-8-16)23-22-19(18-11-15(26)6-9-20(18)27-22)12-21-24(30)28(25(33)29(21)23)13-17-3-2-10-32-17/h4-9,11,17,21,23,27H,2-3,10,12-13H2,1H3
InChIKeyWWOAYYDNJHTTLU-UHFFFAOYSA-N
XLogP4.56
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767084) is 4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(CC4CCCO4)C(=S)N32)cc1.
What is the InChIKey of 4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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 WWOAYYDNJHTTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-31-16-7-4-14(5-8-16)23-22-19(18-11-15(26)6-9-20(18)27-22)12-21-24(30)28(25(33)29(21)23)13-17-3-2-10-32-17/h4-9,11,17,21,23,27H,2-3,10,12-13H2,1H3.
What are the key properties of 4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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 526.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(4-methoxyphenyl)-13-(oxolan-2-ylmethyl)-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 59767084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).