5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

C33H30F3N5O4 — CID 170726352

About 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (PubChem CID 170726352) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• PubChem CID: 170726352
• Molecular Formula: C33H30F3N5O4
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.22
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3[C@@H](COC[C@@H]3C)CO4)c12
• InChI: InChI=1S/C33H30F3N5O4/c1-3-22-24(35)6-5-18-9-21(42)10-23(25(18)22)28-27(36)29-26-30(41-17(2)13-43-14-20(41)15-44-31(26)37-28)39-32(38-29)45-16-33-7-4-8-40(33)12-19(34)11-33/h1,5-6,9-10,17,19-20,42H,4,7-8,11-16H2,2H3/t17-,19+,20-,33-/m0/s1
• InChIKey: ZNWOVKMVQAFJEL-LKTFRBEXSA-N
• XLogP: 4.75
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (CID 170726352) is 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3[C@@H](COC[C@@H]3C)CO4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The InChIKey is ZNWOVKMVQAFJEL-LKTFRBEXSA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-3-22-24(35)6-5-18-9-21(42)10-23(25(18)22)28-27(36)29-26-30(41-17(2)13-43-14-20(41)15-44-31(26)37-28)39-32(38-29)45-16-33-7-4-8-40(33)12-19(34)11-33/h1,5-6,9-10,17,19-20,42H,4,7-8,11-16H2,2H3/t17-,19+,20-,33-/m0/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol has a molecular weight of 617.63 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(3S,7S)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methyl-5,9-dioxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 170726352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).