5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol

C37H39F3N6O2 — CID 169182014

About 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol (PubChem CID 169182014) has the molecular formula C37H39F3N6O2 and a molecular weight of 656.75 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol
• PubChem CID: 169182014
• Molecular Formula: C37H39F3N6O2
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.31
• IUPAC Name: 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CCCN(C(C)C)C3)CC4)c12
• InChI: InChI=1S/C37H39F3N6O2/c1-4-26-28(39)9-8-22-15-25(47)16-27(30(22)26)33-32(40)34-31-29(41-33)10-14-46(24-7-5-12-44(19-24)21(2)3)35(31)43-36(42-34)48-20-37-11-6-13-45(37)18-23(38)17-37/h1,8-9,15-16,21,23-24,47H,5-7,10-14,17-20H2,2-3H3/t23-,24?,37+/m1/s1
• InChIKey: PALSZRZTSFZEGU-TYGVSOJMSA-N
• XLogP: 6.00
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol (CID 169182014) is 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CCCN(C(C)C)C3)CC4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol?

The InChIKey is PALSZRZTSFZEGU-TYGVSOJMSA-N. The full InChI is InChI=1S/C37H39F3N6O2/c1-4-26-28(39)9-8-22-15-25(47)16-27(30(22)26)33-32(40)34-31-29(41-33)10-14-46(24-7-5-12-44(19-24)21(2)3)35(31)43-36(42-34)48-20-37-11-6-13-45(37)18-23(38)17-37/h1,8-9,15-16,21,23-24,47H,5-7,10-14,17-20H2,2-3H3/t23-,24?,37+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol has a molecular weight of 656.75 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[12-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(1-propan-2-ylpiperidin-3-yl)-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-11-yl]naphthalen-2-ol is sourced from PubChem (CID 169182014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).