5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

C35H37F2N5O3 — CID 167275235

About 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 167275235) has the molecular formula C35H37F2N5O3 and a molecular weight of 613.71 g/mol. Its IUPAC name is 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 167275235
• Molecular Formula: C35H37F2N5O3
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.29
• IUPAC Name: 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3cc4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CC5CC[C@H](N5)[C@@H]3CO4)c12
• InChI: InChI=1S/C35H37F2N5O3/c1-2-19-5-3-6-20-11-23(43)12-24(29(19)20)25-13-28-30-32(31(25)37)39-34(45-18-35-9-4-10-41(35)15-21(36)14-35)40-33(30)42-16-22-7-8-26(38-22)27(42)17-44-28/h3,5-6,11-13,21-22,26-27,38,43H,2,4,7-10,14-18H2,1H3/t21-,22?,26+,27+,35?/m1/s1
• InChIKey: QPFQKSQXUODKHP-JTGJINSMSA-N
• XLogP: 5.51
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (CID 167275235) is 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is CCc1cccc2cc(O)cc(-c3cc4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CC5CC[C@H](N5)[C@@H]3CO4)c12.

What is the InChIKey of 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is QPFQKSQXUODKHP-JTGJINSMSA-N. The full InChI is InChI=1S/C35H37F2N5O3/c1-2-19-5-3-6-20-11-23(43)12-24(29(19)20)25-13-28-30-32(31(25)37)39-34(45-18-35-9-4-10-41(35)15-21(36)14-35)40-33(30)42-16-22-7-8-26(38-22)27(42)17-44-28/h3,5-6,11-13,21-22,26-27,38,43H,2,4,7-10,14-18H2,1H3/t21-,22?,26+,27+,35?/m1/s1.

What are the key properties of 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 613.71 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[(7S,8R)-14-fluoro-17-[[(2R)-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(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 167275235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).