(4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C40H42F3N5O3 — CID 174148659

About (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

(4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (PubChem CID 174148659) has the molecular formula C40H42F3N5O3 and a molecular weight of 697.80 g/mol. Its IUPAC name is (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

Molecular Properties

• Compound Name: (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• PubChem CID: 174148659
• Molecular Formula: C40H42F3N5O3
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.32
• IUPAC Name: (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](C5)[C@@H]3[C@@H](CC)C4)c12
• InChI: InChI=1S/C40H42F3N5O3/c1-4-23-15-31-33-36(34(43)35(44-31)29-16-27(51-21-49-3)14-24-9-10-30(42)28(5-2)32(24)29)45-39(50-20-40-11-6-12-47(40)19-26(41)17-40)46-38(33)48-18-22-7-8-25(13-22)37(23)48/h2,9-10,14,16,22-23,25-26,37H,4,6-8,11-13,15,17-21H2,1,3H3/t22-,23-,25+,26+,37-,40-/m0/s1
• InChIKey: JHIIOIBPRFVDEO-JYUZAXSHSA-N
• XLogP: 7.23
• TPSA: 72.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.80
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The IUPAC name of (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 174148659) is (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

What is the SMILES notation for (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The canonical SMILES for (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](C5)[C@@H]3[C@@H](CC)C4)c12.

What is the InChIKey of (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The InChIKey is JHIIOIBPRFVDEO-JYUZAXSHSA-N. The full InChI is InChI=1S/C40H42F3N5O3/c1-4-23-15-31-33-36(34(43)35(44-31)29-16-27(51-21-49-3)14-24-9-10-30(42)28(5-2)32(24)29)45-39(50-20-40-11-6-12-47(40)19-26(41)17-40)46-38(33)48-18-22-7-8-25(13-22)37(23)48/h2,9-10,14,16,22-23,25-26,37H,4,6-8,11-13,15,17-21H2,1,3H3/t22-,23-,25+,26+,37-,40-/m0/s1.

What are the key properties of (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

(4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene has a molecular weight of 697.80 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8R,9S)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 174148659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).