(4S,7R,8S,9R)-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]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C39H40F3N5O3 — CID 174148610

About (4S,7R,8S,9R)-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]-9-methyl-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,8S,9R)-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]-9-methyl-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 174148610) has the molecular formula C39H40F3N5O3 and a molecular weight of 683.78 g/mol. Its IUPAC name is (4S,7R,8S,9R)-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]-9-methyl-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,8S,9R)-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]-9-methyl-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: 174148610
• Molecular Formula: C39H40F3N5O3
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.31
• IUPAC Name: (4S,7R,8S,9R)-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]-9-methyl-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](C)C4)c12
• InChI: InChI=1S/C39H40F3N5O3/c1-4-27-29(41)9-8-23-14-26(50-20-48-3)15-28(31(23)27)34-33(42)35-32-30(43-34)12-21(2)36-24-7-6-22(13-24)17-47(36)37(32)45-38(44-35)49-19-39-10-5-11-46(39)18-25(40)16-39/h1,8-9,14-15,21-22,24-25,36H,5-7,10-13,16-20H2,2-3H3/t21-,22+,24-,25-,36+,39+/m1/s1
• InChIKey: OEYQDDIAJMSKOP-NHSVMPEGSA-N
• XLogP: 6.84
• TPSA: 72.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	6.84
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,8S,9R)-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]-9-methyl-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,8S,9R)-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]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 174148610) is (4S,7R,8S,9R)-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]-9-methyl-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,8S,9R)-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]-9-methyl-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,8S,9R)-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]-9-methyl-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](C)C4)c12.

What is the InChIKey of (4S,7R,8S,9R)-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]-9-methyl-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 OEYQDDIAJMSKOP-NHSVMPEGSA-N. The full InChI is InChI=1S/C39H40F3N5O3/c1-4-27-29(41)9-8-23-14-26(50-20-48-3)15-28(31(23)27)34-33(42)35-32-30(43-34)12-21(2)36-24-7-6-22(13-24)17-47(36)37(32)45-38(44-35)49-19-39-10-5-11-46(39)18-25(40)16-39/h1,8-9,14-15,21-22,24-25,36H,5-7,10-13,16-20H2,2-3H3/t21-,22+,24-,25-,36+,39+/m1/s1.

What are the key properties of (4S,7R,8S,9R)-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]-9-methyl-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,8S,9R)-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]-9-methyl-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 683.78 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9R)-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]-9-methyl-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 174148610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).