3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C48H62BrF2N3O7 — CID 157219765

About 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157219765) has the molecular formula C48H62BrF2N3O7 and a molecular weight of 910.94 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157219765
• Molecular Formula: C48H62BrF2N3O7
• Molecular Weight: 910.94 g/mol
• Exact Mass: 909.37
• IUPAC Name: 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: Fc1ccc(C2CCC3(CCOCC3)CO2)c(Br)c1.O=C(O)C(c1cc(F)ccc1C1CCC2(CCOCC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C33H44FN3O5.C15H18BrFO2/c34-24-7-9-27(29-10-12-33(22-42-29)13-18-40-19-14-33)28(20-24)30(32(38)39)37-16-11-26(21-37)41-17-2-1-5-25-8-6-23-4-3-15-35-31(23)36-25;16-13-9-11(17)1-2-12(13)14-3-4-15(10-19-14)5-7-18-8-6-15/h6-9,20,26,29-30H,1-5,10-19,21-22H2,(H,35,36)(H,38,39);1-2,9,14H,3-8,10H2/t26-,29?,30?;/m1./s1
• InChIKey: ASVNGVATVOJYPD-MUQLQGLESA-N
• XLogP: 9.70
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.94
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157219765) is 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is Fc1ccc(C2CCC3(CCOCC3)CO2)c(Br)c1.O=C(O)C(c1cc(F)ccc1C1CCC2(CCOCC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is ASVNGVATVOJYPD-MUQLQGLESA-N. The full InChI is InChI=1S/C33H44FN3O5.C15H18BrFO2/c34-24-7-9-27(29-10-12-33(22-42-29)13-18-40-19-14-33)28(20-24)30(32(38)39)37-16-11-26(21-37)41-17-2-1-5-25-8-6-23-4-3-15-35-31(23)36-25;16-13-9-11(17)1-2-12(13)14-3-4-15(10-19-14)5-7-18-8-6-15/h6-9,20,26,29-30H,1-5,10-19,21-22H2,(H,35,36)(H,38,39);1-2,9,14H,3-8,10H2/t26-,29?,30?;/m1./s1.

What are the key properties of 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 910.94 g/mol, XLogP of 9.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157219765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).