(7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one

C33H28F3N5O3 — CID 172597479

About (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one

(7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one (PubChem CID 172597479) has the molecular formula C33H28F3N5O3 and a molecular weight of 599.61 g/mol. Its IUPAC name is (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one.

Molecular Properties

• Compound Name: (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one
• PubChem CID: 172597479
• Molecular Formula: C33H28F3N5O3
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.21
• IUPAC Name: (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC[C@H]3C4=O)c12
• InChI: InChI=1S/C33H28F3N5O3/c1-2-20-22(35)8-7-17-12-19(42)13-21(24(17)20)27-26(36)28-25-29(37-27)30(43)23-6-3-4-11-41(23)31(25)39-32(38-28)44-16-33-9-5-10-40(33)15-18(34)14-33/h1,7-8,12-13,18,23,42H,3-6,9-11,14-16H2/t18-,23+,33+/m1/s1
• InChIKey: YQLJYFJOIXWKCD-OSUBYHMLSA-N
• XLogP: 5.32
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one?

The IUPAC name of (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one (CID 172597479) is (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one.

What is the SMILES notation for (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one?

The canonical SMILES for (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC[C@H]3C4=O)c12.

What is the InChIKey of (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one?

The InChIKey is YQLJYFJOIXWKCD-OSUBYHMLSA-N. The full InChI is InChI=1S/C33H28F3N5O3/c1-2-20-22(35)8-7-17-12-19(42)13-21(24(17)20)27-26(36)28-25-29(37-27)30(43)23-6-3-4-11-41(23)31(25)39-32(38-28)44-16-33-9-5-10-40(33)15-18(34)14-33/h1,7-8,12-13,18,23,42H,3-6,9-11,14-16H2/t18-,23+,33+/m1/s1.

What are the key properties of (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one?

(7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one has a molecular weight of 599.61 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-11-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-12-fluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,10,14,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-8-one is sourced from PubChem (CID 172597479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).