(4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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

C37H39F3N6O — CID 170370521

About (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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 170370521) has the molecular formula C37H39F3N6O and a molecular weight of 640.75 g/mol. Its IUPAC name is (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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: 170370521
• Molecular Formula: C37H39F3N6O
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.31
• IUPAC Name: (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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: Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@]67CC(C8CC8)CN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C37H39F3N6O/c1-19-26(39)9-7-21-3-2-4-25(30(19)21)33-32(40)34-31-28(42-33)11-12-29-27-10-8-24(41-27)17-46(29)35(31)44-36(43-34)47-18-37-13-22(20-5-6-20)15-45(37)16-23(38)14-37/h2-4,7,9,20,22-24,27,29,41H,5-6,8,10-18H2,1H3/t22?,23-,24-,27+,29-,37-/m1/s1
• InChIKey: YXMRPXMSISGLJS-PEBRYQAUSA-N
• XLogP: 6.28
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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 170370521) is (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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 Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@]67CC(C8CC8)CN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.

What is the InChIKey of (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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 YXMRPXMSISGLJS-PEBRYQAUSA-N. The full InChI is InChI=1S/C37H39F3N6O/c1-19-26(39)9-7-21-3-2-4-25(30(19)21)33-32(40)34-31-28(42-33)11-12-29-27-10-8-24(41-27)17-46(29)35(31)44-36(43-34)47-18-37-13-22(20-5-6-20)15-45(37)16-23(38)14-37/h2-4,7,9,20,22-24,27,29,41H,5-6,8,10-18H2,1H3/t22?,23-,24-,27+,29-,37-/m1/s1.

What are the key properties of (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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 640.75 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-17-[[(6R,8R)-2-cyclopropyl-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-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 170370521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).