(2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol

C25H23FN2O4 — CID 91102508

About (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol

(2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 91102508) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol
• PubChem CID: 91102508
• Molecular Formula: C25H23FN2O4
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.16
• IUPAC Name: (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol
• SMILES: O[C@H](CNC1c2ccccc2C[C@@H]1O)COc1ccc(-c2noc3cc(F)ccc23)cc1
• InChI: InChI=1S/C25H23FN2O4/c26-17-7-10-21-23(12-17)32-28-24(21)15-5-8-19(9-6-15)31-14-18(29)13-27-25-20-4-2-1-3-16(20)11-22(25)30/h1-10,12,18,22,25,27,29-30H,11,13-14H2/t18-,22+,25?/m1/s1
• InChIKey: AMLAOMUUJVKBSG-IIAXJLLOSA-N
• XLogP: 3.62
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol?

The IUPAC name of (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol (CID 91102508) is (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol.

What is the SMILES notation for (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol?

The canonical SMILES for (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol is O[C@H](CNC1c2ccccc2C[C@@H]1O)COc1ccc(-c2noc3cc(F)ccc23)cc1.

What is the InChIKey of (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol?

The InChIKey is AMLAOMUUJVKBSG-IIAXJLLOSA-N. The full InChI is InChI=1S/C25H23FN2O4/c26-17-7-10-21-23(12-17)32-28-24(21)15-5-8-19(9-6-15)31-14-18(29)13-27-25-20-4-2-1-3-16(20)11-22(25)30/h1-10,12,18,22,25,27,29-30H,11,13-14H2/t18-,22+,25?/m1/s1.

What are the key properties of (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol?

(2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 434.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 91102508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).