(4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

C34H31F3N6O2 — CID 169315622

About (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

(4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (PubChem CID 169315622) has the molecular formula C34H31F3N6O2 and a molecular weight of 612.66 g/mol. Its IUPAC name is (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
• PubChem CID: 169315622
• Molecular Formula: C34H31F3N6O2
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.25
• IUPAC Name: (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C34H31F3N6O2/c1-2-21-23(36)9-7-18-5-3-6-22(26(18)21)29-28(37)30-27-31(43-15-20-8-10-24(38-20)25(43)16-44-32(27)39-29)41-33(40-30)45-17-34-11-4-12-42(34)14-19(35)13-34/h1,3,5-7,9,19-20,24-25,38H,4,8,10-17H2/t19-,20-,24+,25-,34+/m1/s1
• InChIKey: JTAUMIJPRRULAD-ZILWAHHISA-N
• XLogP: 4.76
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

The IUPAC name of (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (CID 169315622) is (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.

What is the SMILES notation for (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

The canonical SMILES for (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

The InChIKey is JTAUMIJPRRULAD-ZILWAHHISA-N. The full InChI is InChI=1S/C34H31F3N6O2/c1-2-21-23(36)9-7-18-5-3-6-22(26(18)21)29-28(37)30-27-31(43-15-20-8-10-24(38-20)25(43)16-44-32(27)39-29)41-33(40-30)45-17-34-11-4-12-42(34)14-19(35)13-34/h1,3,5-7,9,19-20,24-25,38H,4,8,10-17H2/t19-,20-,24+,25-,34+/m1/s1.

What are the key properties of (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

(4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene has a molecular weight of 612.66 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 169315622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).