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

C36H35F3N6O — CID 169315021

About (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169315021) has the molecular formula C36H35F3N6O and a molecular weight of 624.71 g/mol. Its IUPAC name is (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: 169315021
• Molecular Formula: C36H35F3N6O
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.28
• IUPAC Name: (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](CF)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C36H35F3N6O/c1-2-23-25(38)9-7-20-5-3-6-24(29(20)23)32-31(39)33-30-27(41-32)11-12-28-26-10-8-21(40-26)18-44(28)34(30)43-35(42-33)46-19-36-14-4-16-45(36)22(17-37)13-15-36/h1,3,5-7,9,21-22,26,28,40H,4,8,10-19H2/t21-,22+,26+,28-,36+/m1/s1
• InChIKey: FCIWUYBZFXPAGQ-HOWDNVHXSA-N
• XLogP: 5.71
• 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	624.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169315021) is (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](CF)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.

What is the InChIKey of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 FCIWUYBZFXPAGQ-HOWDNVHXSA-N. The full InChI is InChI=1S/C36H35F3N6O/c1-2-23-25(38)9-7-20-5-3-6-24(29(20)23)32-31(39)33-30-27(41-32)11-12-28-26-10-8-21(40-26)18-44(28)34(30)43-35(42-33)46-19-36-14-4-16-45(36)22(17-37)13-15-36/h1,3,5-7,9,21-22,26,28,40H,4,8,10-19H2/t21-,22+,26+,28-,36+/m1/s1.

What are the key properties of (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 624.71 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169315021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).