(6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

C36H41F3N6O — CID 169255332

About (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

(6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (PubChem CID 169255332) has the molecular formula C36H41F3N6O and a molecular weight of 630.76 g/mol. Its IUPAC name is (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

Molecular Properties

• Compound Name: (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
• PubChem CID: 169255332
• Molecular Formula: C36H41F3N6O
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.33
• IUPAC Name: (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
• SMILES: CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(C)c56)nc(c34)CC[C@@H](C)[C@@H]12
• InChI: InChI=1S/C36H41F3N6O/c1-4-26-33-20(2)9-12-27-29-32(30(39)31(41-27)24-8-5-7-22-10-11-25(38)21(3)28(22)24)42-35(43-34(29)45(33)16-14-40-26)46-19-36-13-6-15-44(36)18-23(37)17-36/h5,7-8,10-11,20,23,26,33,40H,4,6,9,12-19H2,1-3H3/t20-,23-,26+,33+,36+/m1/s1
• InChIKey: CIWFTMLFFUJDAN-NGVQBJNQSA-N
• XLogP: 6.53
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The IUPAC name of (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (CID 169255332) is (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

What is the SMILES notation for (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The canonical SMILES for (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(C)c56)nc(c34)CC[C@@H](C)[C@@H]12.

What is the InChIKey of (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The InChIKey is CIWFTMLFFUJDAN-NGVQBJNQSA-N. The full InChI is InChI=1S/C36H41F3N6O/c1-4-26-33-20(2)9-12-27-29-32(30(39)31(41-27)24-8-5-7-22-10-11-25(38)21(3)28(22)24)42-35(43-34(29)45(33)16-14-40-26)46-19-36-13-6-15-44(36)18-23(37)17-36/h5,7-8,10-11,20,23,26,33,40H,4,6,9,12-19H2,1-3H3/t20-,23-,26+,33+,36+/m1/s1.

What are the key properties of (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

(6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene has a molecular weight of 630.76 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 169255332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).