(1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline

C72H59F3N6O6S3 — CID 145149181

IUPAC(1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCc2ccc(-c3cccc(CS(=O)(=O)N4CCc5ccc(-c6cccc(CS(=O)(=O)N7CCc8ccccc8[C@@H]7c7c[nH]c8ccccc78)c6F)cc5[C@H]4c4c[nH]c5ccccc45)c3F)cc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C72H59F3N6O6S3/c73-53-16-9-12-45(36-53)42-88(82,83)80-34-31-47-26-28-49(37-60(47)71(80)63-40-77-66-24-7-4-19-58(63)66)54-22-11-15-52(69(54)75)44-90(86,87)81-35-32-48-27-29-50(38-61(48)72(81)64-41-78-67-25-8-5-20-59(64)67)55-21-10-14-51(68(55)74)43-89(84,85)79-33-30-46-13-1-2-17-56(46)70(79)62-39-76-65-23-6-3-18-57(62)65/h1-29,36-41,70-72,76-78H,30-35,42-44H2/t70-,71-,72+/m1/s1
InChIKeyRZEKGCBWCQWABZ-WPJBIPLWSA-N
MW1257.49 g/mol
LogP14.31
Rot. Bonds14

About (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline

(1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 145149181) has the molecular formula C72H59F3N6O6S3 and a molecular weight of 1257.49 g/mol. Its IUPAC name is (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID145149181
Molecular FormulaC72H59F3N6O6S3
Molecular Weight1257.49 g/mol
Exact Mass1256.36
IUPAC Name(1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCc2ccc(-c3cccc(CS(=O)(=O)N4CCc5ccc(-c6cccc(CS(=O)(=O)N7CCc8ccccc8[C@@H]7c7c[nH]c8ccccc78)c6F)cc5[C@H]4c4c[nH]c5ccccc45)c3F)cc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C72H59F3N6O6S3/c73-53-16-9-12-45(36-53)42-88(82,83)80-34-31-47-26-28-49(37-60(47)71(80)63-40-77-66-24-7-4-19-58(63)66)54-22-11-15-52(69(54)75)44-90(86,87)81-35-32-48-27-29-50(38-61(48)72(81)64-41-78-67-25-8-5-20-59(64)67)55-21-10-14-51(68(55)74)43-89(84,85)79-33-30-46-13-1-2-17-56(46)70(79)62-39-76-65-23-6-3-18-57(62)65/h1-29,36-41,70-72,76-78H,30-35,42-44H2/t70-,71-,72+/m1/s1
InChIKeyRZEKGCBWCQWABZ-WPJBIPLWSA-N
XLogP14.31
TPSA159.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.49
LogP ≤ 514.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

C-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-[4-({[3-(2-dimethylamino-ethyl)-1H-indol-5-ylmethanesulfonyl]-methyl-amino}-methyl)-benzyl]-N-methyl-methanesulfonamide
CID 9832057
(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258651
(1R)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258652
(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258653
(1S)-2-[(2-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258654
(1S)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258655
(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258877
(1R)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258878
(1S)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258879
(1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 25258880
(1S)-2-benzylsulfonyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25259114
(1R)-2-[(4-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25259115

Frequently Asked Questions

What is the IUPAC name of (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline (CID 145149181) is (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1cccc(F)c1)N1CCc2ccc(-c3cccc(CS(=O)(=O)N4CCc5ccc(-c6cccc(CS(=O)(=O)N7CCc8ccccc8[C@@H]7c7c[nH]c8ccccc78)c6F)cc5[C@H]4c4c[nH]c5ccccc45)c3F)cc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RZEKGCBWCQWABZ-WPJBIPLWSA-N. The full InChI is InChI=1S/C72H59F3N6O6S3/c73-53-16-9-12-45(36-53)42-88(82,83)80-34-31-47-26-28-49(37-60(47)71(80)63-40-77-66-24-7-4-19-58(63)66)54-22-11-15-52(69(54)75)44-90(86,87)81-35-32-48-27-29-50(38-61(48)72(81)64-41-78-67-25-8-5-20-59(64)67)55-21-10-14-51(68(55)74)43-89(84,85)79-33-30-46-13-1-2-17-56(46)70(79)62-39-76-65-23-6-3-18-57(62)65/h1-29,36-41,70-72,76-78H,30-35,42-44H2/t70-,71-,72+/m1/s1.
What are the key properties of (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
(1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 1257.49 g/mol, XLogP of 14.31, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-[2-fluoro-3-[[(1S)-7-[2-fluoro-3-[[(1R)-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]phenyl]-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 145149181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).