11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C23H16BrFN2O2S — CID 25216789

About 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25216789) has the molecular formula C23H16BrFN2O2S and a molecular weight of 483.36 g/mol. Its IUPAC name is 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

• Compound Name: 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
• PubChem CID: 25216789
• Molecular Formula: C23H16BrFN2O2S
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.01
• IUPAC Name: 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
• SMILES: CSc1cc(Cn2c3ccc(C)cc3c3c4cccnc4oc(=O)c32)c(F)cc1Br
• InChI: InChI=1S/C23H16BrFN2O2S/c1-12-5-6-18-15(8-12)20-14-4-3-7-26-22(14)29-23(28)21(20)27(18)11-13-9-19(30-2)16(24)10-17(13)25/h3-10H,11H2,1-2H3
• InChIKey: XSEKXQWHTJYEJY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 48.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?

The IUPAC name of 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25216789) is 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

What is the SMILES notation for 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?

The canonical SMILES for 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is CSc1cc(Cn2c3ccc(C)cc3c3c4cccnc4oc(=O)c32)c(F)cc1Br.

What is the InChIKey of 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?

The InChIKey is XSEKXQWHTJYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O2S/c1-12-5-6-18-15(8-12)20-14-4-3-7-26-22(14)29-23(28)21(20)27(18)11-13-9-19(30-2)16(24)10-17(13)25/h3-10H,11H2,1-2H3.

What are the key properties of 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?

11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 483.36 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(4-bromo-2-fluoro-5-methylsulfanylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25216789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).