(3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one

C115H123F6N5O11 — CID 159242507

About (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one

(3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one (PubChem CID 159242507) has the molecular formula C115H123F6N5O11 and a molecular weight of 1865.26 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one.

Molecular Properties

• Compound Name: (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one
• PubChem CID: 159242507
• Molecular Formula: C115H123F6N5O11
• Molecular Weight: 1865.26 g/mol
• Exact Mass: 1863.91
• IUPAC Name: (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one
• SMILES: CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(C1CCN(c3ncccc3C(F)(F)F)CC1)OC2)C1CC1.COc1cc(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(C)=O)ccc4CO3)cc2)c(F)cn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(C)=O)ccc4CO3)c(F)c2)ccn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(C)=O)ccc4CO3)cc2)c(F)cn1
• InChI: InChI=1S/3C29H30FNO3.C28H33F3N2O2/c2*1-17(18(2)32)29(21-8-9-21)22-10-11-23-16-34-27(13-24(23)12-22)20-6-4-19(5-7-20)25-14-28(33-3)31-15-26(25)30;1-17(18(2)32)29(19-4-5-19)22-6-7-23-16-34-27(14-24(23)12-22)25-9-8-20(13-26(25)30)21-10-11-31-28(15-21)33-3;1-17(18(2)34)26(20-5-6-20)21-7-8-22-16-35-25(15-23(22)14-21)19-9-12-33(13-10-19)27-24(28(29,30)31)4-3-11-32-27/h2*4-7,10-12,14-15,17,21,27,29H,8-9,13,16H2,1-3H3;6-13,15,17,19,27,29H,4-5,14,16H2,1-3H3;3-4,7-8,11,14,17,19-20,25-26H,5-6,9-10,12-13,15-16H2,1-2H3/t17-,27+,29+;2*17-,27-,29+;17-,25?,26+/m1111/s1
• InChIKey: KUGQALORLKVSPP-YNACFZQJSA-N
• XLogP: 25.46
• TPSA: 187.69 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.26
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one?

The IUPAC name of (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one (CID 159242507) is (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one.

What is the SMILES notation for (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one?

The canonical SMILES for (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one is CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(C1CCN(c3ncccc3C(F)(F)F)CC1)OC2)C1CC1.COc1cc(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(C)=O)ccc4CO3)cc2)c(F)cn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(C)=O)ccc4CO3)c(F)c2)ccn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(C)=O)ccc4CO3)cc2)c(F)cn1.

What is the InChIKey of (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one?

The InChIKey is KUGQALORLKVSPP-YNACFZQJSA-N. The full InChI is InChI=1S/3C29H30FNO3.C28H33F3N2O2/c2*1-17(18(2)32)29(21-8-9-21)22-10-11-23-16-34-27(13-24(23)12-22)20-6-4-19(5-7-20)25-14-28(33-3)31-15-26(25)30;1-17(18(2)32)29(19-4-5-19)22-6-7-23-16-34-27(14-24(23)12-22)25-9-8-20(13-26(25)30)21-10-11-31-28(15-21)33-3;1-17(18(2)34)26(20-5-6-20)21-7-8-22-16-35-25(15-23(22)14-21)19-9-12-33(13-10-19)27-24(28(29,30)31)4-3-11-32-27/h2*4-7,10-12,14-15,17,21,27,29H,8-9,13,16H2,1-3H3;6-13,15,17,19,27,29H,4-5,14,16H2,1-3H3;3-4,7-8,11,14,17,19-20,25-26H,5-6,9-10,12-13,15-16H2,1-2H3/t17-,27+,29+;2*17-,27-,29+;17-,25?,26+/m1111/s1.

What are the key properties of (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one?

(3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one has a molecular weight of 1865.26 g/mol, XLogP of 25.46, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-cyclopropyl-4-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-3-methyl-4-[3-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-6-yl]butan-2-one is sourced from PubChem (CID 159242507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).