tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C33H33F2N5O5 — CID 170365730

About tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 170365730) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 g/mol. Its IUPAC name is tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• PubChem CID: 170365730
• Molecular Formula: C33H33F2N5O5
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.24
• IUPAC Name: tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC)nc5c3F)N3CCN(C(=O)OC(C)(C)C)CC3CC4)c12
• InChI: InChI=1S/C33H33F2N5O5/c1-7-21-23(34)10-8-18-14-20(44-17-42-5)15-22(25(18)21)28-27(35)29-26-24(36-28)11-9-19-16-39(32(41)45-33(2,3)4)12-13-40(19)30(26)38-31(37-29)43-6/h1,8,10,14-15,19H,9,11-13,16-17H2,2-6H3
• InChIKey: KUTSEKHBNIQXLG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 99.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The IUPAC name of tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 170365730) is tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC)nc5c3F)N3CCN(C(=O)OC(C)(C)C)CC3CC4)c12.

What is the InChIKey of tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The InChIKey is KUTSEKHBNIQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-7-21-23(34)10-8-18-14-20(44-17-42-5)15-22(25(18)21)28-27(35)29-26-24(36-28)11-9-19-16-39(32(41)45-33(2,3)4)12-13-40(19)30(26)38-31(37-29)43-6/h1,8,10,14-15,19H,9,11-13,16-17H2,2-6H3.

What are the key properties of tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 617.65 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 170365730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).