13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

C23H18BrN3O2 — CID 46841977

IUPAC13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(Cn2c(=O)c3ccccc3c3nc4cc(C)c(Br)cn4c32)cc1
InChIInChI=1S/C23H18BrN3O2/c1-14-11-20-25-21-17-5-3-4-6-18(17)23(28)27(22(21)26(20)13-19(14)24)12-15-7-9-16(29-2)10-8-15/h3-11,13H,12H2,1-2H3
InChIKeyXEFUISCVJIPKLM-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.93
Rot. Bonds3

About 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (PubChem CID 46841977) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46841977
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(Cn2c(=O)c3ccccc3c3nc4cc(C)c(Br)cn4c32)cc1
InChIInChI=1S/C23H18BrN3O2/c1-14-11-20-25-21-17-5-3-4-6-18(17)23(28)27(22(21)26(20)13-19(14)24)12-15-7-9-16(29-2)10-8-15/h3-11,13H,12H2,1-2H3
InChIKeyXEFUISCVJIPKLM-UHFFFAOYSA-N
XLogP4.93
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The IUPAC name of 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46841977) is 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.
What is the SMILES notation for 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The canonical SMILES for 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is COc1ccc(Cn2c(=O)c3ccccc3c3nc4cc(C)c(Br)cn4c32)cc1.
What is the InChIKey of 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The InChIKey is XEFUISCVJIPKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c1-14-11-20-25-21-17-5-3-4-6-18(17)23(28)27(22(21)26(20)13-19(14)24)12-15-7-9-16(29-2)10-8-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one has a molecular weight of 448.32 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-9-[(4-methoxyphenyl)methyl]-14-methyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is sourced from PubChem (CID 46841977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).