5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol

C33H32F3N5O3 — CID 170726902

About 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol (PubChem CID 170726902) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
• PubChem CID: 170726902
• Molecular Formula: C33H32F3N5O3
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.25
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C)[C@@](C)(CO)CC4)c12
• InChI: InChI=1S/C33H32F3N5O3/c1-4-21-23(35)7-6-18-12-20(43)13-22(25(18)21)28-27(36)29-26-24(37-28)8-10-32(2,16-42)40(3)30(26)39-31(38-29)44-17-33-9-5-11-41(33)15-19(34)14-33/h1,6-7,12-13,19,42-43H,5,8-11,14-17H2,2-3H3/t19-,32-,33+/m1/s1
• InChIKey: VCLVJHUTZBOJJB-GJPZHLLCSA-N
• XLogP: 4.90
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
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-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol (CID 170726902) is 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C)[C@@](C)(CO)CC4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The InChIKey is VCLVJHUTZBOJJB-GJPZHLLCSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-4-21-23(35)7-6-18-12-20(43)13-22(25(18)21)28-27(36)29-26-24(37-28)8-10-32(2,16-42)40(3)30(26)39-31(38-29)44-17-33-9-5-11-41(33)15-19(34)14-33/h1,6-7,12-13,19,42-43H,5,8-11,14-17H2,2-3H3/t19-,32-,33+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol has a molecular weight of 603.65 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-12,13-dimethyl-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170726902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).