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

C23H20BrN3O2S — CID 11213830

IUPAC4-bromo-13-cyclopropyl-10-(3-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1cccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CC4)C(=S)N32)c1
InChIInChI=1S/C23H20BrN3O2S/c1-29-15-4-2-3-12(9-15)21-20-17(16-10-13(24)5-8-18(16)25-20)11-19-22(28)26(14-6-7-14)23(30)27(19)21/h2-5,8-10,14,19,21,25H,6-7,11H2,1H3
InChIKeyNAPJUTRTKCLVSF-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.54
Rot. Bonds3

About 4-bromo-13-cyclopropyl-10-(3-methoxyphenyl)-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-cyclopropyl-10-(3-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 11213830) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 4-bromo-13-cyclopropyl-10-(3-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 Name4-bromo-13-cyclopropyl-10-(3-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 CID11213830
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name4-bromo-13-cyclopropyl-10-(3-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1cccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CC4)C(=S)N32)c1
InChIInChI=1S/C23H20BrN3O2S/c1-29-15-4-2-3-12(9-15)21-20-17(16-10-13(24)5-8-18(16)25-20)11-19-22(28)26(14-6-7-14)23(30)27(19)21/h2-5,8-10,14,19,21,25H,6-7,11H2,1H3
InChIKeyNAPJUTRTKCLVSF-UHFFFAOYSA-N
XLogP4.54
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.54
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'}

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Related Compounds

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 11455253
4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)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 59767068
4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767088
4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 59767130
4-bromo-10-(4-methoxyphenyl)-13-pyridin-3-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767146
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
4-bromo-13-[(4-chlorophenyl)methyl]-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 59767050
4-bromo-13-ethyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 59767057
6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803520
10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 5107782
(10S,15S)-10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 41301442
6-[3-(dimethylamino)propyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5200063

Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-cyclopropyl-10-(3-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 4-bromo-13-cyclopropyl-10-(3-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 11213830) is 4-bromo-13-cyclopropyl-10-(3-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 4-bromo-13-cyclopropyl-10-(3-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 4-bromo-13-cyclopropyl-10-(3-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 COc1cccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CC4)C(=S)N32)c1.
What is the InChIKey of 4-bromo-13-cyclopropyl-10-(3-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 NAPJUTRTKCLVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-29-15-4-2-3-12(9-15)21-20-17(16-10-13(24)5-8-18(16)25-20)11-19-22(28)26(14-6-7-14)23(30)27(19)21/h2-5,8-10,14,19,21,25H,6-7,11H2,1H3.
What are the key properties of 4-bromo-13-cyclopropyl-10-(3-methoxyphenyl)-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-cyclopropyl-10-(3-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 482.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-cyclopropyl-10-(3-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 11213830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).