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

C32H30BrClN4O3S — CID 59767129

IUPAC4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-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(c3ccc(OCCCN4CCOCC4)cc3)N2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C32H30BrClN4O3S/c33-21-4-11-27-25(18-21)26-19-28-31(39)37(23-7-5-22(34)6-8-23)32(42)38(28)30(29(26)35-27)20-2-9-24(10-3-20)41-15-1-12-36-13-16-40-17-14-36/h2-11,18,28,30,35H,1,12-17,19H2
InChIKeyJETKUFNLYPAUBZ-UHFFFAOYSA-N
MW666.04 g/mol
LogP6.33
Rot. Bonds7

About 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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 59767129) has the molecular formula C32H30BrClN4O3S and a molecular weight of 666.04 g/mol. Its IUPAC name is 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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 CID59767129
Molecular FormulaC32H30BrClN4O3S
Molecular Weight666.04 g/mol
Exact Mass664.09
IUPAC Name4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-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(c3ccc(OCCCN4CCOCC4)cc3)N2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C32H30BrClN4O3S/c33-21-4-11-27-25(18-21)26-19-28-31(39)37(23-7-5-22(34)6-8-23)32(42)38(28)30(29(26)35-27)20-2-9-24(10-3-20)41-15-1-12-36-13-16-40-17-14-36/h2-11,18,28,30,35H,1,12-17,19H2
InChIKeyJETKUFNLYPAUBZ-UHFFFAOYSA-N
XLogP6.33
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.04
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid
CID 157314170
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
1-[4-[3-[4-[4-bromo-13-(4-chlorophenyl)-14-hydroxy-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,14-pentaen-10-yl]phenoxy]propyl]piperazin-1-yl]ethanone
CID 91248478
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-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
10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-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-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-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-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 159819801
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
(10S,15R)-13-(3-chloro-4-fluorophenyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 980389
(10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 41301717
(3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155172935
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
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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 59767129) is 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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 O=C1C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCCN4CCOCC4)cc3)N2C(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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 JETKUFNLYPAUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrClN4O3S/c33-21-4-11-27-25(18-21)26-19-28-31(39)37(23-7-5-22(34)6-8-23)32(42)38(28)30(29(26)35-27)20-2-9-24(10-3-20)41-15-1-12-36-13-16-40-17-14-36/h2-11,18,28,30,35H,1,12-17,19H2.
What are the key properties of 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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 666.04 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-(4-chlorophenyl)-10-[4-(3-morpholin-4-ylpropoxy)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 59767129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).