(6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol

C39H46F4N8O4 — CID 171567921

About (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 171567921) has the molecular formula C39H46F4N8O4 and a molecular weight of 766.84 g/mol. Its IUPAC name is (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 171567921
• Molecular Formula: C39H46F4N8O4
• Molecular Weight: 766.84 g/mol
• Exact Mass: 766.36
• IUPAC Name: (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: Cc1cc2c3c(N4CCOC[C@@](C)(O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3n(C)c2c(-c2c(C(F)(F)F)c(C)cc3c2cnn3C2CCCCO2)n1
• InChI: InChI=1S/C39H46F4N8O4/c1-22-14-27-26(17-44-51(27)28-8-5-6-12-54-28)29(31(22)39(41,42)43)32-33-25(15-23(2)45-32)30-34(48(33)4)46-36(47-35(30)49-11-13-53-20-37(3,52)19-49)55-21-38-9-7-10-50(38)18-24(40)16-38/h14-15,17,24,28,52H,5-13,16,18-21H2,1-4H3/t24-,28?,37+,38+/m1/s1
• InChIKey: CHSVWIAKGDJTEH-YVOHUTRBSA-N
• XLogP: 6.41
• TPSA: 115.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.84
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol (CID 171567921) is (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol is Cc1cc2c3c(N4CCOC[C@@](C)(O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3n(C)c2c(-c2c(C(F)(F)F)c(C)cc3c2cnn3C2CCCCO2)n1.

What is the InChIKey of (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is CHSVWIAKGDJTEH-YVOHUTRBSA-N. The full InChI is InChI=1S/C39H46F4N8O4/c1-22-14-27-26(17-44-51(27)28-8-5-6-12-54-28)29(31(22)39(41,42)43)32-33-25(15-23(2)45-32)30-34(48(33)4)46-36(47-35(30)49-11-13-53-20-37(3,52)19-49)55-21-38-9-7-10-50(38)18-24(40)16-38/h14-15,17,24,28,52H,5-13,16,18-21H2,1-4H3/t24-,28?,37+,38+/m1/s1.

What are the key properties of (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol?

(6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 766.84 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,12-dimethyl-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 171567921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).