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

C31H42FN3O3 — CID 157174813

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

1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one (PubChem CID 157174813) has the molecular formula C31H42FN3O3 and a molecular weight of 523.69 g/mol. Its IUPAC name is 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one
• PubChem CID: 157174813
• Molecular Formula: C31H42FN3O3
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.32
• IUPAC Name: 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one
• SMILES: CC(=O)C(c1cc(F)ccc1CO[C@@H]1CCOC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C31H42FN3O3/c1-22(36)30(29-18-26(32)11-9-25(29)20-38-28-14-17-37-21-28)35-16-13-23(19-35)6-3-2-4-8-27-12-10-24-7-5-15-33-31(24)34-27/h9-12,18,23,28,30H,2-8,13-17,19-21H2,1H3,(H,33,34)/t23-,28-,30?/m1/s1
• InChIKey: RRBYXTVDSPRXOH-LSAPSDNZSA-N
• XLogP: 5.64
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one?

The IUPAC name of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one (CID 157174813) is 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]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-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one?

The canonical SMILES for 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one is CC(=O)C(c1cc(F)ccc1CO[C@@H]1CCOC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is RRBYXTVDSPRXOH-LSAPSDNZSA-N. The full InChI is InChI=1S/C31H42FN3O3/c1-22(36)30(29-18-26(32)11-9-25(29)20-38-28-14-17-37-21-28)35-16-13-23(19-35)6-3-2-4-8-27-12-10-24-7-5-15-33-31(24)34-27/h9-12,18,23,28,30H,2-8,13-17,19-21H2,1H3,(H,33,34)/t23-,28-,30?/m1/s1.

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

1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one has a molecular weight of 523.69 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 157174813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).