5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol

C33H30F3N5O3 — CID 177008244

About 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol (PubChem CID 177008244) has the molecular formula C33H30F3N5O3 and a molecular weight of 601.63 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol
• PubChem CID: 177008244
• Molecular Formula: C33H30F3N5O3
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.23
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C)C3CNC[C@H]3O4)c12
• InChI: InChI=1S/C33H30F3N5O3/c1-3-20-23(35)6-5-17-9-19(42)10-21(27(17)20)22-11-25-28-30(29(22)36)38-32(39-31(28)40(2)24-13-37-14-26(24)44-25)43-16-33-7-4-8-41(33)15-18(34)12-33/h1,5-6,9-11,18,24,26,37,42H,4,7-8,12-16H2,2H3/t18-,24?,26-,33+/m1/s1
• InChIKey: GHXZRZMIXJOHTF-BSGPMXSPSA-N
• XLogP: 4.54
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol (CID 177008244) is 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C)C3CNC[C@H]3O4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol?

The InChIKey is GHXZRZMIXJOHTF-BSGPMXSPSA-N. The full InChI is InChI=1S/C33H30F3N5O3/c1-3-20-23(35)6-5-17-9-19(42)10-21(27(17)20)22-11-25-28-30(29(22)36)38-32(39-31(28)40(2)24-13-37-14-26(24)44-25)43-16-33-7-4-8-41(33)15-18(34)12-33/h1,5-6,9-11,18,24,26,37,42H,4,7-8,12-16H2,2H3/t18-,24?,26-,33+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol has a molecular weight of 601.63 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(3R)-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(17),9,11,13,15-pentaen-15-yl]naphthalen-2-ol is sourced from PubChem (CID 177008244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).