(6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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

C36H36F2N6O4 — CID 171567646

About (6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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 171567646) has the molecular formula C36H36F2N6O4 and a molecular weight of 654.72 g/mol. Its IUPAC name is (6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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: 171567646
• Molecular Formula: C36H36F2N6O4
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.28
• IUPAC Name: (6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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)ccc2cc(O)cc(-c3nccc4c5c(N6CCOC[C@@](C)(O)C6)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5n(C)c34)c12
• InChI: InChI=1S/C36H36F2N6O4/c1-4-24-27(38)7-6-21-14-23(45)15-26(28(21)24)30-31-25(8-10-39-30)29-32(42(31)3)40-34(41-33(29)43-12-13-47-19-35(2,46)18-43)48-20-36-9-5-11-44(36)17-22(37)16-36/h1,6-8,10,14-15,22,45-46H,5,9,11-13,16-20H2,2-3H3/t22-,35+,36+/m1/s1
• InChIKey: QBQIQIKAFMHDNH-VZQDRHLBSA-N
• XLogP: 4.71
• TPSA: 109.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	4.71
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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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 171567646) is (6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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)ccc2cc(O)cc(-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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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 QBQIQIKAFMHDNH-VZQDRHLBSA-N. The full InChI is InChI=1S/C36H36F2N6O4/c1-4-24-27(38)7-6-21-14-23(45)15-26(28(21)24)30-31-25(8-10-39-30)29-32(42(31)3)40-34(41-33(29)43-12-13-47-19-35(2,46)18-43)48-20-36-9-5-11-44(36)17-22(37)16-36/h1,6-8,10,14-15,22,45-46H,5,9,11-13,16-20H2,2-3H3/t22-,35+,36+/m1/s1.

What are the key properties of (6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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 654.72 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-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 171567646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).