(1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C35H37BrF2N4O2Si — CID 174191437

About (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 174191437) has the molecular formula C35H37BrF2N4O2Si and a molecular weight of 691.69 g/mol. Its IUPAC name is (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 174191437
• Molecular Formula: C35H37BrF2N4O2Si
• Molecular Weight: 691.69 g/mol
• Exact Mass: 690.18
• IUPAC Name: (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)O)c(Br)cnc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C35H37BrF2N4O2Si/c1-19(2)45(20(3)4,21(5)6)15-13-23-27(37)11-10-22-8-7-9-24(30(22)23)32-31(38)33-25(16-39-32)34(26(36)17-40-33)42-18-29-28(42)12-14-41(29)35(43)44/h7-11,16-17,19-21,28-29H,12,14,18H2,1-6H3,(H,43,44)/t28-,29-/m1/s1
• InChIKey: BOMVIISZMKTPCI-FQLXRVMXSA-N
• XLogP: 9.00
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.69
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 174191437) is (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@@H]6[C@H]5CCN6C(=O)O)c(Br)cnc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is BOMVIISZMKTPCI-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H37BrF2N4O2Si/c1-19(2)45(20(3)4,21(5)6)15-13-23-27(37)11-10-22-8-7-9-24(30(22)23)32-31(38)33-25(16-39-32)34(26(36)17-40-33)42-18-29-28(42)12-14-41(29)35(43)44/h7-11,16-17,19-21,28-29H,12,14,18H2,1-6H3,(H,43,44)/t28-,29-/m1/s1.

What are the key properties of (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

(1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 691.69 g/mol, XLogP of 9.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-6-[3-bromo-8-fluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-1,6-naphthyridin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 174191437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).