13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one

C21H15BrN2OS — CID 11683256

IUPAC13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one
SMILESCc1c(-c2ccccc2)sc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H15BrN2OS/c1-11-18-21(26-20(11)12-5-3-2-4-6-12)19-15(10-17(25)24-18)14-9-13(22)7-8-16(14)23-19/h2-9,23H,10H2,1H3,(H,24,25)
InChIKeyIIKRGTATPNDWGA-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.13
Rot. Bonds1

About 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one

13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one (PubChem CID 11683256) has the molecular formula C21H15BrN2OS and a molecular weight of 423.34 g/mol. Its IUPAC name is 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one.

Molecular Properties

Compound Name13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one
PubChem CID11683256
Molecular FormulaC21H15BrN2OS
Molecular Weight423.34 g/mol
Exact Mass422.01
IUPAC Name13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one
SMILESCc1c(-c2ccccc2)sc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H15BrN2OS/c1-11-18-21(26-20(11)12-5-3-2-4-6-12)19-15(10-17(25)24-18)14-9-13(22)7-8-16(14)23-19/h2-9,23H,10H2,1H3,(H,24,25)
InChIKeyIIKRGTATPNDWGA-UHFFFAOYSA-N
XLogP6.13
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one?
The IUPAC name of 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one (CID 11683256) is 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one.
What is the SMILES notation for 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one?
The canonical SMILES for 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one is Cc1c(-c2ccccc2)sc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12.
What is the InChIKey of 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one?
The InChIKey is IIKRGTATPNDWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2OS/c1-11-18-21(26-20(11)12-5-3-2-4-6-12)19-15(10-17(25)24-18)14-9-13(22)7-8-16(14)23-19/h2-9,23H,10H2,1H3,(H,24,25).
What are the key properties of 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one?
13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one has a molecular weight of 423.34 g/mol, XLogP of 6.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one is sourced from PubChem (CID 11683256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).