14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol

C52H46Br2N6O3 — CID 158234692

About 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol

14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol (PubChem CID 158234692) has the molecular formula C52H46Br2N6O3 and a molecular weight of 962.79 g/mol. Its IUPAC name is 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol.

Molecular Properties

• Compound Name: 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol
• PubChem CID: 158234692
• Molecular Formula: C52H46Br2N6O3
• Molecular Weight: 962.79 g/mol
• Exact Mass: 960.20
• IUPAC Name: 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol
• SMILES: Brc1cnc2c(c1)[nH]c1ccc3ncccc3c12.Brc1cnc2c3c4cccnc4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.O[C@@H](c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C26H22BrN3O.C14H8BrN3.C12H16O2/c27-19-15-23-25(29-16-19)24-20-7-4-12-28-21(20)8-9-22(24)30(23)26(17-5-2-1-3-6-17)18-10-13-31-14-11-18;15-8-6-12-14(17-7-8)13-9-2-1-5-16-10(9)3-4-11(13)18-12;13-12(10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-9,12,15-16,18,26H,10-11,13-14H2;1-7,18H;1-5,11-13H,6-9H2/t26-;;12-/m1.0/s1
• InChIKey: GEUXQWKFRLLHFO-BDTJGFCHSA-N
• XLogP: 12.69
• TPSA: 110.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.79
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol?

The IUPAC name of 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol (CID 158234692) is 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol.

What is the SMILES notation for 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol?

The canonical SMILES for 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol is Brc1cnc2c(c1)[nH]c1ccc3ncccc3c12.Brc1cnc2c3c4cccnc4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.O[C@@H](c1ccccc1)C1CCOCC1.

What is the InChIKey of 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol?

The InChIKey is GEUXQWKFRLLHFO-BDTJGFCHSA-N. The full InChI is InChI=1S/C26H22BrN3O.C14H8BrN3.C12H16O2/c27-19-15-23-25(29-16-19)24-20-7-4-12-28-21(20)8-9-22(24)30(23)26(17-5-2-1-3-6-17)18-10-13-31-14-11-18;15-8-6-12-14(17-7-8)13-9-2-1-5-16-10(9)3-4-11(13)18-12;13-12(10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-9,12,15-16,18,26H,10-11,13-14H2;1-7,18H;1-5,11-13H,6-9H2/t26-;;12-/m1.0/s1.

What are the key properties of 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol?

14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol has a molecular weight of 962.79 g/mol, XLogP of 12.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol is sourced from PubChem (CID 158234692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).