(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

C37H36F3N5O — CID 169315368

About (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (PubChem CID 169315368) has the molecular formula C37H36F3N5O and a molecular weight of 623.72 g/mol. Its IUPAC name is (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
• PubChem CID: 169315368
• Molecular Formula: C37H36F3N5O
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.29
• IUPAC Name: (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
• InChI: InChI=1S/C37H36F3N5O/c1-2-25-28(39)12-10-21-6-3-8-26(31(21)25)27-16-22-7-4-9-30-29-13-11-24(41-29)19-45(30)35-32(22)34(33(27)40)42-36(43-35)46-20-37-14-5-15-44(37)18-23(38)17-37/h1,3,6,8,10,12,16,23-24,29-30,41H,4-5,7,9,11,13-15,17-20H2/t23-,24-,29+,30-,37+/m1/s1
• InChIKey: YBMKTCDQCNBDPI-NZNPRSJNSA-N
• XLogP: 6.31
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

The IUPAC name of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (CID 169315368) is (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.

What is the SMILES notation for (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

The canonical SMILES for (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is C#Cc1c(F)ccc2cccc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12.

What is the InChIKey of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

The InChIKey is YBMKTCDQCNBDPI-NZNPRSJNSA-N. The full InChI is InChI=1S/C37H36F3N5O/c1-2-25-28(39)12-10-21-6-3-8-26(31(21)25)27-16-22-7-4-9-30-29-13-11-24(41-29)19-45(30)35-32(22)34(33(27)40)42-36(43-35)46-20-37-14-5-15-44(37)18-23(38)17-37/h1,3,6,8,10,12,16,23-24,29-30,41H,4-5,7,9,11,13-15,17-20H2/t23-,24-,29+,30-,37+/m1/s1.

What are the key properties of (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?

(4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene has a molecular weight of 623.72 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is sourced from PubChem (CID 169315368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).