(4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene

C37H37F3N6O — CID 169315327

About (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene

(4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene (PubChem CID 169315327) has the molecular formula C37H37F3N6O and a molecular weight of 638.74 g/mol. Its IUPAC name is (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene
• PubChem CID: 169315327
• Molecular Formula: C37H37F3N6O
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.30
• IUPAC Name: (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-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](C)CC4)c12
• InChI: InChI=1S/C37H37F3N6O/c1-3-24-26(39)11-9-21-6-4-7-25(29(21)24)32-31(40)33-30-27(42-32)12-8-20(2)34-28-13-10-23(41-28)18-46(34)35(30)44-36(43-33)47-19-37-14-5-15-45(37)17-22(38)16-37/h1,4,6-7,9,11,20,22-23,28,34,41H,5,8,10,12-19H2,2H3/t20-,22+,23+,28-,34-,37-/m0/s1
• InChIKey: NBUUBWJKBKPFPL-HIQLHWCXSA-N
• XLogP: 5.95
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• 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)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

The IUPAC name of (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene (CID 169315327) is (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene.

What is the SMILES notation for (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

The canonical SMILES for (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-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](C)CC4)c12.

What is the InChIKey of (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

The InChIKey is NBUUBWJKBKPFPL-HIQLHWCXSA-N. The full InChI is InChI=1S/C37H37F3N6O/c1-3-24-26(39)11-9-21-6-4-7-25(29(21)24)32-31(40)33-30-27(42-32)12-8-20(2)34-28-13-10-23(41-28)18-46(34)35(30)44-36(43-33)47-19-37-14-5-15-45(37)17-22(38)16-37/h1,4,6-7,9,11,20,22-23,28,34,41H,5,8,10,12-19H2,2H3/t20-,22+,23+,28-,34-,37-/m0/s1.

What are the key properties of (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene?

(4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene has a molecular weight of 638.74 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene is sourced from PubChem (CID 169315327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).