4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol

C37H44F3N6O2+ — CID 174146447

About 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol

4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol (PubChem CID 174146447) has the molecular formula C37H44F3N6O2+ and a molecular weight of 661.79 g/mol. Its IUPAC name is 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol
• PubChem CID: 174146447
• Molecular Formula: C37H44F3N6O2+
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.35
• IUPAC Name: 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol
• SMILES: CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(C)c56)[n+](C)c(c34)C[C@@H](CC)[C@H]2CN1
• InChI: InChI=1S/C37H43F3N6O2/c1-5-21-13-28-31-33(32(40)34(44(28)4)26-14-25(47)12-22-8-9-27(39)20(3)30(22)26)42-36(43-35(31)46-18-24(6-2)41-16-29(21)46)48-19-37-10-7-11-45(37)17-23(38)15-37/h8-9,12,14,21,23-24,29,41H,5-7,10-11,13,15-19H2,1-4H3/p+1/t21-,23-,24-,29-,37+/m1/s1
• InChIKey: PCDXKVGBNUAEMU-ZLUWTKLZSA-O
• XLogP: 5.66
• TPSA: 77.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol (CID 174146447) is 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol is CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(C)c56)[n+](C)c(c34)C[C@@H](CC)[C@H]2CN1.

What is the InChIKey of 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol?

The InChIKey is PCDXKVGBNUAEMU-ZLUWTKLZSA-O. The full InChI is InChI=1S/C37H43F3N6O2/c1-5-21-13-28-31-33(32(40)34(44(28)4)26-14-25(47)12-22-8-9-27(39)20(3)30(22)26)42-36(43-35(31)46-18-24(6-2)41-16-29(21)46)48-19-37-10-7-11-45(37)17-23(38)15-37/h8-9,12,14,21,23-24,29,41H,5-7,10-11,13,15-19H2,1-4H3/p+1/t21-,23-,24-,29-,37+/m1/s1.

What are the key properties of 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol?

4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol has a molecular weight of 661.79 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8R)-4,8-diethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,5,15,17-tetraza-11-azoniatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-methylnaphthalen-2-ol is sourced from PubChem (CID 174146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).