2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C38H46F2N4O5SSi — CID 172597670

About 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 172597670) has the molecular formula C38H46F2N4O5SSi and a molecular weight of 736.96 g/mol. Its IUPAC name is 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 172597670
• Molecular Formula: C38H46F2N4O5SSi
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.29
• IUPAC Name: 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COCOc1cc(-c2nc3c4c(nc(S(C)(=O)=O)nc4c2F)N2CCOCCC2CC3)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C38H46F2N4O5SSi/c1-22(2)51(23(3)4,24(5)6)18-14-28-30(39)11-9-25-19-27(49-21-47-7)20-29(32(25)28)35-34(40)36-33-31(41-35)12-10-26-13-16-48-17-15-44(26)37(33)43-38(42-36)50(8,45)46/h9,11,19-20,22-24,26H,10,12-13,15-17,21H2,1-8H3
• InChIKey: QXZDCQXBVYBSRC-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 172597670) is 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is COCOc1cc(-c2nc3c4c(nc(S(C)(=O)=O)nc4c2F)N2CCOCCC2CC3)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is QXZDCQXBVYBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N4O5SSi/c1-22(2)51(23(3)4,24(5)6)18-14-28-30(39)11-9-25-19-27(49-21-47-7)20-29(32(25)28)35-34(40)36-33-31(41-35)12-10-26-13-16-48-17-15-44(26)37(33)43-38(42-36)50(8,45)46/h9,11,19-20,22-24,26H,10,12-13,15-17,21H2,1-8H3.

What are the key properties of 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 736.96 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 172597670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).