2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol

C31H32F3N5O3 — CID 175983454

About 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol

2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol (PubChem CID 175983454) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol.

Molecular Properties

• Compound Name: 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol
• PubChem CID: 175983454
• Molecular Formula: C31H32F3N5O3
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.25
• IUPAC Name: 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol
• SMILES: CCc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CCO)CCO4)c12
• InChI: InChI=1S/C31H32F3N5O3/c1-2-20-22(33)8-7-18-5-3-6-21(23(18)20)26-25(34)27-24-28(38(11-13-40)12-14-41-29(24)35-26)37-30(36-27)42-17-31-9-4-10-39(31)16-19(32)15-31/h3,5-8,19,40H,2,4,9-17H2,1H3/t19-,31+/m1/s1
• InChIKey: IUBWEHVUKAMFLX-KKIUXKEOSA-N
• XLogP: 4.83
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol?

The IUPAC name of 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol (CID 175983454) is 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol.

What is the SMILES notation for 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol?

The canonical SMILES for 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol is CCc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CCO)CCO4)c12.

What is the InChIKey of 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol?

The InChIKey is IUBWEHVUKAMFLX-KKIUXKEOSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-2-20-22(33)8-7-18-5-3-6-21(23(18)20)26-25(34)27-24-28(38(11-13-40)12-14-41-29(24)35-26)37-30(36-27)42-17-31-9-4-10-39(31)16-19(32)15-31/h3,5-8,19,40H,2,4,9-17H2,1H3/t19-,31+/m1/s1.

What are the key properties of 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol?

2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol has a molecular weight of 579.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethanol is sourced from PubChem (CID 175983454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).