5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol

C34H33F5N6O2 — CID 176623554

About 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol

5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol (PubChem CID 176623554) has the molecular formula C34H33F5N6O2 and a molecular weight of 652.67 g/mol. Its IUPAC name is 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol
• PubChem CID: 176623554
• Molecular Formula: C34H33F5N6O2
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.26
• IUPAC Name: 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2C[C@@]4(F)CC[C@](F)(N4)[C@H]2CCC3)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C34H33F5N6O2/c35-21-7-6-18-14-19(46)15-20(24(18)26(21)36)28-27(37)29-25-22(40-28)4-1-5-23-34(39)11-10-33(38,43-34)16-45(23)30(25)42-31(41-29)47-17-32-8-2-12-44(32)13-3-9-32/h6-7,14-15,23,43,46H,1-5,8-13,16-17H2/t23-,33-,34+/m1/s1
• InChIKey: AVZXTVKEIAVBHE-SKUKJQFRSA-N
• XLogP: 6.22
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

The IUPAC name of 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol (CID 176623554) is 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol.

What is the SMILES notation for 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

The canonical SMILES for 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol is Oc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2C[C@@]4(F)CC[C@](F)(N4)[C@H]2CCC3)c2c(F)c(F)ccc2c1.

What is the InChIKey of 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

The InChIKey is AVZXTVKEIAVBHE-SKUKJQFRSA-N. The full InChI is InChI=1S/C34H33F5N6O2/c35-21-7-6-18-14-19(46)15-20(24(18)26(21)36)28-27(37)29-25-22(40-28)4-1-5-23-34(39)11-10-33(38,43-34)16-45(23)30(25)42-31(41-29)47-17-32-8-2-12-44(32)13-3-9-32/h6-7,14-15,23,43,46H,1-5,8-13,16-17H2/t23-,33-,34+/m1/s1.

What are the key properties of 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol has a molecular weight of 652.67 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-4-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol is sourced from PubChem (CID 176623554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).