4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol

C35H36F3N5O3 — CID 177373137

About 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol

4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol (PubChem CID 177373137) has the molecular formula C35H36F3N5O3 and a molecular weight of 631.70 g/mol. Its IUPAC name is 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol
• PubChem CID: 177373137
• Molecular Formula: C35H36F3N5O3
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.28
• IUPAC Name: 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC5CCC(N5)[C@H]3CO4)c12
• InChI: InChI=1S/C35H36F3N5O3/c1-2-18-5-3-6-19-11-22(44)12-23(26(18)19)27-29(37)31-28-32(30(27)38)45-16-25-24-8-7-21(39-24)15-43(25)33(28)41-34(40-31)46-17-35-9-4-10-42(35)14-20(36)13-35/h3,5-6,11-12,20-21,24-25,39,44H,2,4,7-10,13-17H2,1H3/t20-,21?,24?,25-,35+/m1/s1
• InChIKey: OJKWQOQTOTXMEL-YBZOQDFPSA-N
• XLogP: 5.65
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

The IUPAC name of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol (CID 177373137) is 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol.

What is the SMILES notation for 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

The canonical SMILES for 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC5CCC(N5)[C@H]3CO4)c12.

What is the InChIKey of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

The InChIKey is OJKWQOQTOTXMEL-YBZOQDFPSA-N. The full InChI is InChI=1S/C35H36F3N5O3/c1-2-18-5-3-6-19-11-22(44)12-23(26(18)19)27-29(37)31-28-32(30(27)38)45-16-25-24-8-7-21(39-24)15-43(25)33(28)41-34(40-31)46-17-35-9-4-10-42(35)14-20(36)13-35/h3,5-6,11-12,20-21,24-25,39,44H,2,4,7-10,13-17H2,1H3/t20-,21?,24?,25-,35+/m1/s1.

What are the key properties of 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 631.70 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8S)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 177373137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).