(3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C21H20FNO4 — CID 95654641

IUPAC(3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(CCC[C@H](O)c1ccc(F)cc1)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H20FNO4/c22-15-10-8-13(9-11-15)17(24)6-3-7-19(25)23-20-16-5-2-1-4-14(16)12-18(20)27-21(23)26/h1-2,4-5,8-11,17-18,20,24H,3,6-7,12H2/t17-,18+,20-/m0/s1
InChIKeyYVQDFRFWFNKQFT-NSHGMRRFSA-N
MW369.39 g/mol
LogP3.67
Rot. Bonds5

About (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 95654641) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID95654641
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name(3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(CCC[C@H](O)c1ccc(F)cc1)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H20FNO4/c22-15-10-8-13(9-11-15)17(24)6-3-7-19(25)23-20-16-5-2-1-4-14(16)12-18(20)27-21(23)26/h1-2,4-5,8-11,17-18,20,24H,3,6-7,12H2/t17-,18+,20-/m0/s1
InChIKeyYVQDFRFWFNKQFT-NSHGMRRFSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 95654641) is (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C(CCC[C@H](O)c1ccc(F)cc1)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is YVQDFRFWFNKQFT-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H20FNO4/c22-15-10-8-13(9-11-15)17(24)6-3-7-19(25)23-20-16-5-2-1-4-14(16)12-18(20)27-21(23)26/h1-2,4-5,8-11,17-18,20,24H,3,6-7,12H2/t17-,18+,20-/m0/s1.
What are the key properties of (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 369.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 95654641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).