3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C82H108F3N9O5 — CID 162155379

IUPAC3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.CO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C29H38FN3O3.C27H36FN3O.C26H34FN3O/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;1-19(2)26-22-12-11-21(28)18-20(22)13-14-27(26,32-4)15-17-31(3)16-7-10-25-29-23-8-5-6-9-24(23)30-25;1-18(2)25-21-11-10-20(27)17-19(21)12-13-26(25,31)14-16-30(3)15-6-9-24-28-22-7-4-5-8-23(22)29-24/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);5-6,8-9,11-12,18-19,26H,7,10,13-17H2,1-4H3,(H,29,30);4-5,7-8,10-11,17-18,25,31H,6,9,12-16H2,1-3H3,(H,28,29)/t28-,29-;26-,27-;25-,26-/m000/s1
InChIKeyZLTISNARCIBCFU-AXFWMLLTSA-N
MW1356.82 g/mol
LogP16.07
Rot. Bonds28

About 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 162155379) has the molecular formula C82H108F3N9O5 and a molecular weight of 1356.82 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID162155379
Molecular FormulaC82H108F3N9O5
Molecular Weight1356.82 g/mol
Exact Mass1355.84
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.CO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C29H38FN3O3.C27H36FN3O.C26H34FN3O/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;1-19(2)26-22-12-11-21(28)18-20(22)13-14-27(26,32-4)15-17-31(3)16-7-10-25-29-23-8-5-6-9-24(23)30-25;1-18(2)25-21-11-10-20(27)17-19(21)12-13-26(25,31)14-16-30(3)15-6-9-24-28-22-7-4-5-8-23(22)29-24/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);5-6,8-9,11-12,18-19,26H,7,10,13-17H2,1-4H3,(H,29,30);4-5,7-8,10-11,17-18,25,31H,6,9,12-16H2,1-3H3,(H,28,29)/t28-,29-;26-,27-;25-,26-/m000/s1
InChIKeyZLTISNARCIBCFU-AXFWMLLTSA-N
XLogP16.07
TPSA160.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.82
LogP ≤ 516.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate with MolForge

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Related Compounds

[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate dichloride
CID 51371209
[(2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride
CID 171034802
[(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
CID 57050585
[(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
CID 57096177
[(1R,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate
CID 68750532
[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
CID 10390472
[(1S,2S)-6-fluoro-2-[2-[7-(3H-imidazo[4,5-c]pyridin-2-yl)heptyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
CID 70390648
dipotassium;(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-ol;[(1S,2R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-4,4,6-trifluoro-1-propan-2-yl-1,3-dihydronaphthalen-2-yl] 2-methoxyacetate;hydride;2-methoxyacetyl chloride;oxido formate
CID 159676656
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)-N-methylacetamide
CID 10917130
[(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
CID 139682387
[(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate
CID 122187210
methyl 4-[2-[(1R,2R)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate
CID 153407449

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 162155379) is 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.CO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is ZLTISNARCIBCFU-AXFWMLLTSA-N. The full InChI is InChI=1S/C29H38FN3O3.C27H36FN3O.C26H34FN3O/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;1-19(2)26-22-12-11-21(28)18-20(22)13-14-27(26,32-4)15-17-31(3)16-7-10-25-29-23-8-5-6-9-24(23)30-25;1-18(2)25-21-11-10-20(27)17-19(21)12-13-26(25,31)14-16-30(3)15-6-9-24-28-22-7-4-5-8-23(22)29-24/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);5-6,8-9,11-12,18-19,26H,7,10,13-17H2,1-4H3,(H,29,30);4-5,7-8,10-11,17-18,25,31H,6,9,12-16H2,1-3H3,(H,28,29)/t28-,29-;26-,27-;25-,26-/m000/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 1356.82 g/mol, XLogP of 16.07, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,2S)-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl]-N-methylpropan-1-amine;(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 162155379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).