(4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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

C36H34F2N6O2 — CID 171773796

About (4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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 171773796) has the molecular formula C36H34F2N6O2 and a molecular weight of 620.70 g/mol. Its IUPAC name is (4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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: 171773796
• Molecular Formula: C36H34F2N6O2
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.27
• IUPAC Name: (4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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]6C[C@H]67)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12
• InChI: InChI=1S/C36H34F2N6O2/c1-3-22-25(37)10-8-19-6-4-7-23(27(19)22)30-29(38)31-28-33(44-16-21-9-11-26(39-21)32(44)18(2)46-34(28)40-30)42-35(41-31)45-17-36-12-5-13-43(36)15-20-14-24(20)36/h1,4,6-8,10,18,20-21,24,26,32,39H,5,9,11-17H2,2H3/t18-,20+,21+,24+,26-,32+,36+/m0/s1
• InChIKey: JNLSZHCGGAEZPY-YUCLQMNDSA-N
• XLogP: 5.06
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	5.06
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,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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 171773796) is (4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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]6C[C@H]67)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12.

What is the InChIKey of (4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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 JNLSZHCGGAEZPY-YUCLQMNDSA-N. The full InChI is InChI=1S/C36H34F2N6O2/c1-3-22-25(37)10-8-19-6-4-7-23(27(19)22)30-29(38)31-28-33(44-16-21-9-11-26(39-21)32(44)18(2)46-34(28)40-30)42-35(41-31)45-17-36-12-5-13-43(36)15-20-14-24(20)36/h1,4,6-8,10,18,20-21,24,26,32,39H,5,9,11-17H2,2H3/t18-,20+,21+,24+,26-,32+,36+/m0/s1.

What are the key properties of (4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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 620.70 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-17-[[(1S,2R,4S)-6-azatricyclo[4.3.0.02,4]nonan-1-yl]methoxy]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-9-methyl-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 171773796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).