7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol

C₄₄H₄₅BrF₆N₆O₄ — CID 159747371

About 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol

7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol (PubChem CID 159747371) has the molecular formula C₄₄H₄₅BrF₆N₆O₄ and a molecular weight of 915.77 g/mol. Its IUPAC name is 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol.

Molecular Properties

• Compound Name: 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
• PubChem CID: 159747371
• Molecular Formula: C₄₄H₄₅BrF₆N₆O₄
• Molecular Weight: 915.77 g/mol
• Exact Mass: 914.26
• IUPAC Name: 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4COC4)cc23)cccc1C(F)(F)F.OC1COC1
• InChI: InChI=1S/C22H22F3N3O2.C19H17BrF3N3.C3H6O2/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)26-21-19-9-15(30-16-10-29-11-16)7-8-18(19)14(3)27-28-21;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;4-3-1-5-2-3/h4-9,13,16H,10-11H2,1-3H3,(H,26,28);4-9,11H,1-3H3,(H,24,26);3-4H,1-2H2/t13-;11-;/m11./s1
• InChIKey: NDFBQUSLAHWQFI-IOAAJXMHSA-N
• XLogP: 10.79
• TPSA: 123.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.77
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?

The IUPAC name of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol (CID 159747371) is 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol.

What is the SMILES notation for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?

The canonical SMILES for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4COC4)cc23)cccc1C(F)(F)F.OC1COC1.

What is the InChIKey of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?

The InChIKey is NDFBQUSLAHWQFI-IOAAJXMHSA-N. The full InChI is InChI=1S/C22H22F3N3O2.C19H17BrF3N3.C3H6O2/c1-12-17(5-4-6-20(12)22(23,24)25)13(2)26-21-19-9-15(30-16-10-29-11-16)7-8-18(19)14(3)27-28-21;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;4-3-1-5-2-3/h4-9,13,16H,10-11H2,1-3H3,(H,26,28);4-9,11H,1-3H3,(H,24,26);3-4H,1-2H2/t13-;11-;/m11./s1.

What are the key properties of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol?

7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol has a molecular weight of 915.77 g/mol, XLogP of 10.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol is sourced from PubChem (CID 159747371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159747371 — identifiers, structure, computed properties (public domain)

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