2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H29FN2O5 — CID 86697396

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86697396) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 86697396
• Molecular Formula: C29H29FN2O5
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5cccnc5N5CCCOCC5)ccc(F)c43)ccc21
• InChI: InChI=1S/C29H29FN2O5/c30-24-8-6-21(23-3-1-10-31-29(23)32-11-2-13-35-14-12-32)22-7-9-25(28(22)24)37-19-4-5-20-18(15-27(33)34)17-36-26(20)16-19/h1,3-6,8,10,16,18,25H,2,7,9,11-15,17H2,(H,33,34)/t18-,25-/m1/s1
• InChIKey: UEEGIOIDXACTCR-IQGLISFBSA-N
• XLogP: 5.13
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86697396) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5cccnc5N5CCCOCC5)ccc(F)c43)ccc21.

What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is UEEGIOIDXACTCR-IQGLISFBSA-N. The full InChI is InChI=1S/C29H29FN2O5/c30-24-8-6-21(23-3-1-10-31-29(23)32-11-2-13-35-14-12-32)22-7-9-25(28(22)24)37-19-4-5-20-18(15-27(33)34)17-36-26(20)16-19/h1,3-6,8,10,16,18,25H,2,7,9,11-15,17H2,(H,33,34)/t18-,25-/m1/s1.

What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 504.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86697396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).