(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C34H32F6N6O2 — CID 169315414

About (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (PubChem CID 169315414) has the molecular formula C34H32F6N6O2 and a molecular weight of 670.66 g/mol. Its IUPAC name is (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• PubChem CID: 169315414
• Molecular Formula: C34H32F6N6O2
• Molecular Weight: 670.66 g/mol
• Exact Mass: 670.25
• IUPAC Name: (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• SMILES: Fc1ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c2c1OC(F)(F)F
• InChI: InChI=1S/C34H32F6N6O2/c35-18-13-33(11-2-12-45(33)14-18)16-47-32-43-29-26-23(9-10-24-22-8-6-19(41-22)15-46(24)31(26)44-32)42-28(27(29)37)20-4-1-3-17-5-7-21(36)30(25(17)20)48-34(38,39)40/h1,3-5,7,18-19,22,24,41H,2,6,8-16H2/t18-,19-,22+,24-,33+/m1/s1
• InChIKey: UVAOYQUNYAHHIY-QEIGPQRKSA-N
• XLogP: 6.23
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The IUPAC name of (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 169315414) is (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

What is the SMILES notation for (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The canonical SMILES for (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is Fc1ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c2c1OC(F)(F)F.

What is the InChIKey of (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The InChIKey is UVAOYQUNYAHHIY-QEIGPQRKSA-N. The full InChI is InChI=1S/C34H32F6N6O2/c35-18-13-33(11-2-12-45(33)14-18)16-47-32-43-29-26-23(9-10-24-22-8-6-19(41-22)15-46(24)31(26)44-32)42-28(27(29)37)20-4-1-3-17-5-7-21(36)30(25(17)20)48-34(38,39)40/h1,3-5,7,18-19,22,24,41H,2,6,8-16H2/t18-,19-,22+,24-,33+/m1/s1.

What are the key properties of (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene has a molecular weight of 670.66 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 169315414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).