5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C32H28F4N6O3 — CID 167275495

About 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 167275495) has the molecular formula C32H28F4N6O3 and a molecular weight of 620.61 g/mol. Its IUPAC name is 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 167275495
• Molecular Formula: C32H28F4N6O3
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.22
• IUPAC Name: 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CC4CC5[C@H](N4)[C@@]52CO3)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C32H28F4N6O3/c33-15-9-31(4-1-5-41(31)10-15)12-45-30-39-26-22-28(40-30)42-11-16-7-19-27(37-16)32(19,42)13-44-29(22)38-25(24(26)36)18-8-17(43)6-14-2-3-20(34)23(35)21(14)18/h2-3,6,8,15-16,19,27,37,43H,1,4-5,7,9-13H2/t15-,16?,19?,27+,31+,32-/m1/s1
• InChIKey: BWGXCBJBSHMCJQ-WCMJCRJVSA-N
• XLogP: 4.23
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 167275495) is 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is Oc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CC4CC5[C@H](N4)[C@@]52CO3)c2c(F)c(F)ccc2c1.

What is the InChIKey of 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is BWGXCBJBSHMCJQ-WCMJCRJVSA-N. The full InChI is InChI=1S/C32H28F4N6O3/c33-15-9-31(4-1-5-41(31)10-15)12-45-30-39-26-22-28(40-30)42-11-16-7-19-27(37-16)32(19,42)13-44-29(22)38-25(24(26)36)18-8-17(43)6-14-2-3-20(34)23(35)21(14)18/h2-3,6,8,15-16,19,27,37,43H,1,4-5,7,9-13H2/t15-,16?,19?,27+,31+,32-/m1/s1.

What are the key properties of 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 620.61 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-4-[(6S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,5,12,16,18-pentazahexacyclo[9.7.1.14,7.02,8.06,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 167275495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).