1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C44H49BrF2N6O4 — CID 159033570

About 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 159033570) has the molecular formula C44H49BrF2N6O4 and a molecular weight of 855.89 g/mol. Its IUPAC name is 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

• Compound Name: 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• PubChem CID: 159033570
• Molecular Formula: C44H49BrF2N6O4
• Molecular Weight: 855.89 g/mol
• Exact Mass: 854.37
• IUPAC Name: 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• SMILES: O=C1CN2c3c(cccc3[C@@H]3CNCC[C@@H]32)N1.[2H]C([2H])(Br)C([2H])([2H])C([2H])([2H])Oc1ccc(F)cc1.[2H]C([2H])(Oc1ccc(F)cc1)C([2H])([2H])C([2H])([2H])N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC(=O)N3
• InChI: InChI=1S/C22H24FN3O2.C13H15N3O.C9H10BrFO/c23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19;17-12-7-16-11-4-5-14-6-9(11)8-2-1-3-10(15-12)13(8)16;10-6-1-7-12-9-4-2-8(11)3-5-9/h1,3-8,18,20H,2,9-14H2,(H,24,27);1-3,9,11,14H,4-7H2,(H,15,17);2-5H,1,6-7H2/t18-,20-;9-,11-;/m00./s1/i2D2,10D2,12D2;;1D2,6D2,7D2
• InChIKey: JVEKLRGOPDKGGS-UAYXCMMPSA-N
• XLogP: 7.12
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.89
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The IUPAC name of 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 159033570) is 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

What is the SMILES notation for 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The canonical SMILES for 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is O=C1CN2c3c(cccc3[C@@H]3CNCC[C@@H]32)N1.[2H]C([2H])(Br)C([2H])([2H])C([2H])([2H])Oc1ccc(F)cc1.[2H]C([2H])(Oc1ccc(F)cc1)C([2H])([2H])C([2H])([2H])N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC(=O)N3.

What is the InChIKey of 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The InChIKey is JVEKLRGOPDKGGS-UAYXCMMPSA-N. The full InChI is InChI=1S/C22H24FN3O2.C13H15N3O.C9H10BrFO/c23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19;17-12-7-16-11-4-5-14-6-9(11)8-2-1-3-10(15-12)13(8)16;10-6-1-7-12-9-4-2-8(11)3-5-9/h1,3-8,18,20H,2,9-14H2,(H,24,27);1-3,9,11,14H,4-7H2,(H,15,17);2-5H,1,6-7H2/t18-,20-;9-,11-;/m00./s1/i2D2,10D2,12D2;;1D2,6D2,7D2.

What are the key properties of 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 855.89 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 159033570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).