5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol

C38H43F2N7O3 — CID 177199158

About 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol (PubChem CID 177199158) has the molecular formula C38H43F2N7O3 and a molecular weight of 683.80 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol
• PubChem CID: 177199158
• Molecular Formula: C38H43F2N7O3
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.34
• IUPAC Name: 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6CCCO)c4c4ccnn34)c12
• InChI: InChI=1S/C38H43F2N7O3/c1-2-28-30(40)8-5-23-15-27(49)16-29(34(23)28)33-17-31-35(32-9-11-41-47(32)33)36(44-20-25-6-7-26(21-44)46(25)13-4-14-48)43-37(42-31)50-22-38-10-3-12-45(38)19-24(39)18-38/h5,8-9,11,15-17,24-26,48-49H,2-4,6-7,10,12-14,18-22H2,1H3/t24-,25?,26?,38+/m1/s1
• InChIKey: CTVFVKQDYYCPBW-JGULHUOMSA-N
• XLogP: 5.50
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol (CID 177199158) is 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6CCCO)c4c4ccnn34)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

The InChIKey is CTVFVKQDYYCPBW-JGULHUOMSA-N. The full InChI is InChI=1S/C38H43F2N7O3/c1-2-28-30(40)8-5-23-15-27(49)16-29(34(23)28)33-17-31-35(32-9-11-41-47(32)33)36(44-20-25-6-7-26(21-44)46(25)13-4-14-48)43-37(42-31)50-22-38-10-3-12-45(38)19-24(39)18-38/h5,8-9,11,15-17,24-26,48-49H,2-4,6-7,10,12-14,18-22H2,1H3/t24-,25?,26?,38+/m1/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol has a molecular weight of 683.80 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[8-(3-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol is sourced from PubChem (CID 177199158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).