(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride

C91H106Br2ClF4N11O5 — CID 157395639

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride (PubChem CID 157395639) has the molecular formula C91H106Br2ClF4N11O5 and a molecular weight of 1706.18 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride.

Molecular Properties

• Compound Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride
• PubChem CID: 157395639
• Molecular Formula: C91H106Br2ClF4N11O5
• Molecular Weight: 1706.18 g/mol
• Exact Mass: 1702.64
• IUPAC Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride
• SMILES: CCCCN(C)c1nccc2ccc(Br)cc12.CCCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCCN(C)c1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Clc1nccc2ccc(Br)cc12.[H][2H]
• InChI: InChI=1S/C34H40F2N4O2.C19H24F2N2O.C15H18N2O2.C14H17BrN2.C9H5BrClN.H2/c1-4-6-14-40(3)33-30-19-27(11-10-26(30)12-13-38-33)34(42)39-31(18-25-16-28(35)20-29(36)17-25)32(41)22-37-21-24-9-7-8-23(5-2)15-24;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14;1-3-4-9-17(2)14-13-10-12(15)6-5-11(13)7-8-16-14;10-7-2-1-6-3-4-12-9(11)8(6)5-7;/h7-13,15-17,19-20,31-32,37,41H,4-6,14,18,21-22H2,1-3H3,(H,39,42);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,10H,3-4,9H2,1-2H3,(H,18,19);5-8,10H,3-4,9H2,1-2H3;1-5H;1H/t31-,32+;18-,19+;;;;/m00..../s1/i;;;;;1+1
• InChIKey: BMNSBYVXSRMPRW-RVRCIJQOSA-N
• XLogP: 19.65
• TPSA: 218.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1706.18
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride?

The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride (CID 157395639) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride.

What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride?

The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride is CCCCN(C)c1nccc2ccc(Br)cc12.CCCCN(C)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCCN(C)c1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Clc1nccc2ccc(Br)cc12.[H][2H].

What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride?

The InChIKey is BMNSBYVXSRMPRW-RVRCIJQOSA-N. The full InChI is InChI=1S/C34H40F2N4O2.C19H24F2N2O.C15H18N2O2.C14H17BrN2.C9H5BrClN.H2/c1-4-6-14-40(3)33-30-19-27(11-10-26(30)12-13-38-33)34(42)39-31(18-25-16-28(35)20-29(36)17-25)32(41)22-37-21-24-9-7-8-23(5-2)15-24;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14;1-3-4-9-17(2)14-13-10-12(15)6-5-11(13)7-8-16-14;10-7-2-1-6-3-4-12-9(11)8(6)5-7;/h7-13,15-17,19-20,31-32,37,41H,4-6,14,18,21-22H2,1-3H3,(H,39,42);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,10H,3-4,9H2,1-2H3,(H,18,19);5-8,10H,3-4,9H2,1-2H3;1-5H;1H/t31-,32+;18-,19+;;;;/m00..../s1/i;;;;;1+1.

What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride?

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride has a molecular weight of 1706.18 g/mol, XLogP of 19.65, 31 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N-butyl-N-methylisoquinolin-1-amine;7-bromo-1-chloroisoquinoline;1-[butyl(methyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide;1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid;deuterium monohydride is sourced from PubChem (CID 157395639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).