(4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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

C37H37F3N6O — CID 169315668

About (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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 169315668) has the molecular formula C37H37F3N6O and a molecular weight of 638.74 g/mol. Its IUPAC name is (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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: 169315668
• Molecular Formula: C37H37F3N6O
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.30
• IUPAC Name: (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](CC)C4)c12
• InChI: InChI=1S/C37H37F3N6O/c1-3-20-15-28-30-33(31(40)32(42-28)25-8-5-7-21-9-11-26(39)24(4-2)29(21)25)43-36(47-19-37-13-6-14-45(37)17-22(38)16-37)44-35(30)46-18-23-10-12-27(41-23)34(20)46/h2,5,7-9,11,20,22-23,27,34,41H,3,6,10,12-19H2,1H3/t20-,22+,23+,27-,34-,37-/m0/s1
• InChIKey: FZCMSLKOLSLNPN-UEFWMKLYSA-N
• XLogP: 5.95
• 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	638.74
LogP ≤ 5	5.95
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,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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 169315668) is (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3[C@@H](CC)C4)c12.

What is the InChIKey of (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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 FZCMSLKOLSLNPN-UEFWMKLYSA-N. The full InChI is InChI=1S/C37H37F3N6O/c1-3-20-15-28-30-33(31(40)32(42-28)25-8-5-7-21-9-11-26(39)24(4-2)29(21)25)43-36(47-19-37-13-6-14-45(37)17-22(38)16-37)44-35(30)46-18-23-10-12-27(41-23)34(20)46/h2,5,7-9,11,20,22-23,27,34,41H,3,6,10,12-19H2,1H3/t20-,22+,23+,27-,34-,37-/m0/s1.

What are the key properties of (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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 638.74 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-9-ethyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-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 169315668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).