(6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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

C37H36F2N8O3 — CID 171568214

About (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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 171568214) has the molecular formula C37H36F2N8O3 and a molecular weight of 678.74 g/mol. Its IUPAC name is (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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: 171568214
• Molecular Formula: C37H36F2N8O3
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.29
• IUPAC Name: (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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: C#Cc1c(F)ccc2cc3[nH]ncc3c(-c3nccc4c5c(N6CCOC[C@@](C)(O)C6)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5n(C)c34)c12
• InChI: InChI=1S/C37H36F2N8O3/c1-4-23-26(39)7-6-21-14-27-25(16-41-44-27)29(28(21)23)31-32-24(8-10-40-31)30-33(45(32)3)42-35(43-34(30)46-12-13-49-19-36(2,48)18-46)50-20-37-9-5-11-47(37)17-22(38)15-37/h1,6-8,10,14,16,22,48H,5,9,11-13,15,17-20H2,2-3H3,(H,41,44)/t22-,36+,37+/m1/s1
• InChIKey: FMALJMLRJRRDQO-PYVFGCSKSA-N
• XLogP: 4.88
• TPSA: 117.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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 171568214) is (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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 C#Cc1c(F)ccc2cc3[nH]ncc3c(-c3nccc4c5c(N6CCOC[C@@](C)(O)C6)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5n(C)c34)c12.

What is the InChIKey of (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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 FMALJMLRJRRDQO-PYVFGCSKSA-N. The full InChI is InChI=1S/C37H36F2N8O3/c1-4-23-26(39)7-6-21-14-27-25(16-41-44-27)29(28(21)23)31-32-24(8-10-40-31)30-33(45(32)3)42-35(43-34(30)46-12-13-49-19-36(2,48)18-46)50-20-37-9-5-11-47(37)17-22(38)15-37/h1,6-8,10,14,16,22,48H,5,9,11-13,15,17-20H2,2-3H3,(H,41,44)/t22-,36+,37+/m1/s1.

What are the key properties of (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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 678.74 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-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 171568214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).