(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane

C95H115Br2F4N11O6 — CID 161042840

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane
SMILESC.CCCN(CCC)c1nccc2ccc(Br)cc12.CCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCN(CCC)c1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.O=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C35H42F2N4O2.C19H24F2N2O.C16H20N2O2.C15H19BrN2.C9H6BrNO.CH4/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25;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;1-3-9-18(10-4-2)15-14-11-13(16(19)20)6-5-12(14)7-8-17-15;1-3-9-18(10-4-2)15-14-11-13(16)6-5-12(14)7-8-17-15;10-7-2-1-6-3-4-11-9(12)8(6)5-7;/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,11H,3-4,9-10H2,1-2H3,(H,19,20);5-8,11H,3-4,9-10H2,1-2H3;1-5H,(H,11,12);1H4/t32-,33+;18-,19+;;;;/m00..../s1
InChIKeyUBCKLCOHNMXUAF-OAHLMBGPSA-N
MW1742.84 g/mol
LogP19.85
Rot. Bonds34

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane (PubChem CID 161042840) has the molecular formula C95H115Br2F4N11O6 and a molecular weight of 1742.84 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane
PubChem CID161042840
Molecular FormulaC95H115Br2F4N11O6
Molecular Weight1742.84 g/mol
Exact Mass1739.73
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane
SMILESC.CCCN(CCC)c1nccc2ccc(Br)cc12.CCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCN(CCC)c1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.O=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C35H42F2N4O2.C19H24F2N2O.C16H20N2O2.C15H19BrN2.C9H6BrNO.CH4/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25;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;1-3-9-18(10-4-2)15-14-11-13(16(19)20)6-5-12(14)7-8-17-15;1-3-9-18(10-4-2)15-14-11-13(16)6-5-12(14)7-8-17-15;10-7-2-1-6-3-4-11-9(12)8(6)5-7;/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,11H,3-4,9-10H2,1-2H3,(H,19,20);5-8,11H,3-4,9-10H2,1-2H3;1-5H,(H,11,12);1H4/t32-,33+;18-,19+;;;;/m00..../s1
InChIKeyUBCKLCOHNMXUAF-OAHLMBGPSA-N
XLogP19.85
TPSA238.19 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.84
LogP ≤ 519.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane with MolForge

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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,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane (CID 161042840) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane is C.CCCN(CCC)c1nccc2ccc(Br)cc12.CCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCN(CCC)c1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.O=c1[nH]ccc2ccc(Br)cc12.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane?
The InChIKey is UBCKLCOHNMXUAF-OAHLMBGPSA-N. The full InChI is InChI=1S/C35H42F2N4O2.C19H24F2N2O.C16H20N2O2.C15H19BrN2.C9H6BrNO.CH4/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25;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;1-3-9-18(10-4-2)15-14-11-13(16(19)20)6-5-12(14)7-8-17-15;1-3-9-18(10-4-2)15-14-11-13(16)6-5-12(14)7-8-17-15;10-7-2-1-6-3-4-11-9(12)8(6)5-7;/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;5-8,11H,3-4,9-10H2,1-2H3,(H,19,20);5-8,11H,3-4,9-10H2,1-2H3;1-5H,(H,11,12);1H4/t32-,33+;18-,19+;;;;/m00..../s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane has a molecular weight of 1742.84 g/mol, XLogP of 19.85, 34 rotatable bonds, 8 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,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;methane is sourced from PubChem (CID 161042840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).