(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

C32H31FN4O4 — CID 163826710

About (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (PubChem CID 163826710) has the molecular formula C32H31FN4O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
• PubChem CID: 163826710
• Molecular Formula: C32H31FN4O4
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.23
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
• SMILES: COc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCC(C)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/C32H31FN4O4/c1-30(33)13-6-14-37(19-30)18-24-26(21-7-4-3-5-8-21)32(22-11-9-20(16-34)10-12-22)31(39,28(24)38)27-25(41-32)15-23(17-35)36-29(27)40-2/h3-5,7-12,15,24,26,28,38-39H,6,13-14,18-19H2,1-2H3/t24-,26-,28-,30?,31+,32+/m1/s1
• InChIKey: OACLOFPTBQTUAP-MSXYJKMDSA-N
• XLogP: 3.91
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (CID 163826710) is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.

What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is COc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCC(C)(F)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

The InChIKey is OACLOFPTBQTUAP-MSXYJKMDSA-N. The full InChI is InChI=1S/C32H31FN4O4/c1-30(33)13-6-14-37(19-30)18-24-26(21-7-4-3-5-8-21)32(22-11-9-20(16-34)10-12-22)31(39,28(24)38)27-25(41-32)15-23(17-35)36-29(27)40-2/h3-5,7-12,15,24,26,28,38-39H,6,13-14,18-19H2,1-2H3/t24-,26-,28-,30?,31+,32+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile has a molecular weight of 554.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is sourced from PubChem (CID 163826710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).