4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C37H39F4N5O2 — CID 177096002

About 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 177096002) has the molecular formula C37H39F4N5O2 and a molecular weight of 661.74 g/mol. Its IUPAC name is 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 177096002
• Molecular Formula: C37H39F4N5O2
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.30
• IUPAC Name: 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
• InChI: InChI=1S/C37H39F4N5O2/c1-2-23-26(39)9-7-19-13-22(47)14-25(29(19)23)30-32(40)24-5-3-6-28-27-10-8-21(42-27)17-46(28)35-31(24)34(33(30)41)43-36(44-35)48-18-37-11-4-12-45(37)16-20(38)15-37/h7,9,13-14,20-21,27-28,42,47H,2-6,8,10-12,15-18H2,1H3/t20-,21-,27+,28-,37+/m1/s1
• InChIKey: PBHHHLMLYQBOEE-XICBQGSFSA-N
• XLogP: 6.74
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 177096002) is 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(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 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is PBHHHLMLYQBOEE-XICBQGSFSA-N. The full InChI is InChI=1S/C37H39F4N5O2/c1-2-23-26(39)9-7-19-13-22(47)14-25(29(19)23)30-32(40)24-5-3-6-28-27-10-8-21(42-27)17-46(28)35-31(24)34(33(30)41)43-36(44-35)48-18-37-11-4-12-45(37)16-20(38)15-37/h7,9,13-14,20-21,27-28,42,47H,2-6,8,10-12,15-18H2,1H3/t20-,21-,27+,28-,37+/m1/s1.

What are the key properties of 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 661.74 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8R)-13,15-difluoro-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(20),13,15,17-pentaen-14-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 177096002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).