1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one

C30H40FN3O4 — CID 158622101

About 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one

1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (PubChem CID 158622101) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
• PubChem CID: 158622101
• Molecular Formula: C30H40FN3O4
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.30
• IUPAC Name: 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
• SMILES: CC(=O)C(c1cc(F)ccc1CO[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C30H40FN3O4/c1-21(35)29(28-17-24(31)9-7-23(28)19-38-27-12-16-36-20-27)34-14-11-26(18-34)37-15-3-2-6-25-10-8-22-5-4-13-32-30(22)33-25/h7-10,17,26-27,29H,2-6,11-16,18-20H2,1H3,(H,32,33)/t26-,27-,29?/m1/s1
• InChIKey: AJYLUVOAQVQIQH-PNDVLSOFSA-N
• XLogP: 4.63
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

The IUPAC name of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (CID 158622101) is 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

The canonical SMILES for 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is CC(=O)C(c1cc(F)ccc1CO[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

The InChIKey is AJYLUVOAQVQIQH-PNDVLSOFSA-N. The full InChI is InChI=1S/C30H40FN3O4/c1-21(35)29(28-17-24(31)9-7-23(28)19-38-27-12-16-36-20-27)34-14-11-26(18-34)37-15-3-2-6-25-10-8-22-5-4-13-32-30(22)33-25/h7-10,17,26-27,29H,2-6,11-16,18-20H2,1H3,(H,32,33)/t26-,27-,29?/m1/s1.

What are the key properties of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one has a molecular weight of 525.67 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 158622101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).