(4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one

C31H30FNO4 — CID 163830089

About (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one

(4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one (PubChem CID 163830089) has the molecular formula C31H30FNO4 and a molecular weight of 499.58 g/mol. Its IUPAC name is (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one.

Molecular Properties

• Compound Name: (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one
• PubChem CID: 163830089
• Molecular Formula: C31H30FNO4
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.22
• IUPAC Name: (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one
• SMILES: CC#C[C@@H](CC(C)=O)c1ccc(O[C@@H]2CCc3c2ccc(F)c3-c2ccc(O[C@@H]3CCOC3)nc2)cc1
• InChI: InChI=1S/C31H30FNO4/c1-3-4-22(17-20(2)34)21-5-8-24(9-6-21)36-29-13-11-27-26(29)10-12-28(32)31(27)23-7-14-30(33-18-23)37-25-15-16-35-19-25/h5-10,12,14,18,22,25,29H,11,13,15-17,19H2,1-2H3/t22-,25+,29+/m0/s1
• InChIKey: YMMUGNYCDQRMLZ-OMRWSRCMSA-N
• XLogP: 6.21
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

The IUPAC name of (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one (CID 163830089) is (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one.

What is the SMILES notation for (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

The canonical SMILES for (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one is CC#C[C@@H](CC(C)=O)c1ccc(O[C@@H]2CCc3c2ccc(F)c3-c2ccc(O[C@@H]3CCOC3)nc2)cc1.

What is the InChIKey of (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

The InChIKey is YMMUGNYCDQRMLZ-OMRWSRCMSA-N. The full InChI is InChI=1S/C31H30FNO4/c1-3-4-22(17-20(2)34)21-5-8-24(9-6-21)36-29-13-11-27-26(29)10-12-28(32)31(27)23-7-14-30(33-18-23)37-25-15-16-35-19-25/h5-10,12,14,18,22,25,29H,11,13,15-17,19H2,1-2H3/t22-,25+,29+/m0/s1.

What are the key properties of (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one?

(4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one has a molecular weight of 499.58 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[[(1R)-5-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hept-5-yn-2-one is sourced from PubChem (CID 163830089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).