(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide

C46H54Br2F2N4O3 — CID 158535008

About (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide

(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide (PubChem CID 158535008) has the molecular formula C46H54Br2F2N4O3 and a molecular weight of 908.77 g/mol. Its IUPAC name is (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide.

Molecular Properties

• Compound Name: (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide
• PubChem CID: 158535008
• Molecular Formula: C46H54Br2F2N4O3
• Molecular Weight: 908.77 g/mol
• Exact Mass: 906.25
• IUPAC Name: (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide
• SMILES: COc1cc(Br)ccc1[C@@H]1c2ccc(N)c(C)c2C[C@@H](C)N1CC1(F)CC1.COc1cc(Br)ccc1[C@@H]1c2ccc(NC(C)=O)c(C)c2C[C@@H](C)N1CC1(F)CC1
• InChI: InChI=1S/C24H28BrFN2O2.C22H26BrFN2O/c1-14-11-20-15(2)21(27-16(3)29)8-7-18(20)23(28(14)13-24(26)9-10-24)19-6-5-17(25)12-22(19)30-4;1-13-10-18-14(2)19(25)7-6-16(18)21(26(13)12-22(24)8-9-22)17-5-4-15(23)11-20(17)27-3/h5-8,12,14,23H,9-11,13H2,1-4H3,(H,27,29);4-7,11,13,21H,8-10,12,25H2,1-3H3/t14-,23+;13-,21+/m11/s1
• InChIKey: HNVIUEGKVYKRNV-VANYJBFWSA-N
• XLogP: 10.75
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.77
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide?

The IUPAC name of (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide (CID 158535008) is (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide.

What is the SMILES notation for (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide?

The canonical SMILES for (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide is COc1cc(Br)ccc1[C@@H]1c2ccc(N)c(C)c2C[C@@H](C)N1CC1(F)CC1.COc1cc(Br)ccc1[C@@H]1c2ccc(NC(C)=O)c(C)c2C[C@@H](C)N1CC1(F)CC1.

What is the InChIKey of (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide?

The InChIKey is HNVIUEGKVYKRNV-VANYJBFWSA-N. The full InChI is InChI=1S/C24H28BrFN2O2.C22H26BrFN2O/c1-14-11-20-15(2)21(27-16(3)29)8-7-18(20)23(28(14)13-24(26)9-10-24)19-6-5-17(25)12-22(19)30-4;1-13-10-18-14(2)19(25)7-6-16(18)21(26(13)12-22(24)8-9-22)17-5-4-15(23)11-20(17)27-3/h5-8,12,14,23H,9-11,13H2,1-4H3,(H,27,29);4-7,11,13,21H,8-10,12,25H2,1-3H3/t14-,23+;13-,21+/m11/s1.

What are the key properties of (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide?

(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide has a molecular weight of 908.77 g/mol, XLogP of 10.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[(1S,3R)-1-(4-bromo-2-methoxyphenyl)-2-[(1-fluorocyclopropyl)methyl]-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide is sourced from PubChem (CID 158535008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).