2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C32H44FN3O6 — CID 146425963

About 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146425963) has the molecular formula C32H44FN3O6 and a molecular weight of 585.72 g/mol. Its IUPAC name is 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146425963
• Molecular Formula: C32H44FN3O6
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.32
• IUPAC Name: 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)cc4c3CC(C(C)(C)OC)CO4)C2)nc2c1CCCN2
• InChI: InChI=1S/C32H44FN3O6/c1-32(2,40-4)20-14-25-26(15-21(33)16-28(25)42-19-20)29(31(37)38)36-12-10-23(18-36)41-13-6-5-8-22-17-27(39-3)24-9-7-11-34-30(24)35-22/h15-17,20,23,29H,5-14,18-19H2,1-4H3,(H,34,35)(H,37,38)
• InChIKey: XVBVAVDGMVDMNQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146425963) is 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)cc4c3CC(C(C)(C)OC)CO4)C2)nc2c1CCCN2.

What is the InChIKey of 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is XVBVAVDGMVDMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O6/c1-32(2,40-4)20-14-25-26(15-21(33)16-28(25)42-19-20)29(31(37)38)36-12-10-23(18-36)41-13-6-5-8-22-17-27(39-3)24-9-7-11-34-30(24)35-22/h15-17,20,23,29H,5-14,18-19H2,1-4H3,(H,34,35)(H,37,38).

What are the key properties of 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 585.72 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146425963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).