methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

C24H23BrFN3O3 — CID 155166440

About methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (PubChem CID 155166440) has the molecular formula C24H23BrFN3O3 and a molecular weight of 500.37 g/mol. Its IUPAC name is methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
• PubChem CID: 155166440
• Molecular Formula: C24H23BrFN3O3
• Molecular Weight: 500.37 g/mol
• Exact Mass: 499.09
• IUPAC Name: methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
• SMILES: COC(=O)c1cc2c(c3ncc(Br)cc3n2C(c2ccc(F)cc2)C2CCOCC2)n1C
• InChI: InChI=1S/C24H23BrFN3O3/c1-28-20(24(30)31-2)12-19-23(28)21-18(11-16(25)13-27-21)29(19)22(15-7-9-32-10-8-15)14-3-5-17(26)6-4-14/h3-6,11-13,15,22H,7-10H2,1-2H3
• InChIKey: UIBPUYKQNQQZGT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 58.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The IUPAC name of methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (CID 155166440) is methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.

What is the SMILES notation for methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The canonical SMILES for methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is COC(=O)c1cc2c(c3ncc(Br)cc3n2C(c2ccc(F)cc2)C2CCOCC2)n1C.

What is the InChIKey of methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The InChIKey is UIBPUYKQNQQZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O3/c1-28-20(24(30)31-2)12-19-23(28)21-18(11-16(25)13-27-21)29(19)22(15-7-9-32-10-8-15)14-3-5-17(26)6-4-14/h3-6,11-13,15,22H,7-10H2,1-2H3.

What are the key properties of methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate has a molecular weight of 500.37 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is sourced from PubChem (CID 155166440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).