(2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione

C24H25ClFNO3 — CID 15513620

IUPAC(2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)[C@@H](F)C(=O)CCl
InChIInChI=1S/C24H25ClFNO3/c1-24(2)27(22-17-11-7-6-10-16(17)13-20(22)30-24)23(29)18(21(26)19(28)14-25)12-15-8-4-3-5-9-15/h3-11,18,20-22H,12-14H2,1-2H3/t18-,20-,21-,22+/m1/s1
InChIKeyJSEGVXKXDSWIOT-NMIHRBCNSA-N
MW429.92 g/mol
LogP4.25
Rot. Bonds6

About (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione

(2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione (PubChem CID 15513620) has the molecular formula C24H25ClFNO3 and a molecular weight of 429.92 g/mol. Its IUPAC name is (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione.

Molecular Properties

Compound Name(2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione
PubChem CID15513620
Molecular FormulaC24H25ClFNO3
Molecular Weight429.92 g/mol
Exact Mass429.15
IUPAC Name(2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)[C@@H](F)C(=O)CCl
InChIInChI=1S/C24H25ClFNO3/c1-24(2)27(22-17-11-7-6-10-16(17)13-20(22)30-24)23(29)18(21(26)19(28)14-25)12-15-8-4-3-5-9-15/h3-11,18,20-22H,12-14H2,1-2H3/t18-,20-,21-,22+/m1/s1
InChIKeyJSEGVXKXDSWIOT-NMIHRBCNSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione?
The IUPAC name of (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione (CID 15513620) is (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione.
What is the SMILES notation for (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione?
The canonical SMILES for (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione is CC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)[C@@H](F)C(=O)CCl.
What is the InChIKey of (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione?
The InChIKey is JSEGVXKXDSWIOT-NMIHRBCNSA-N. The full InChI is InChI=1S/C24H25ClFNO3/c1-24(2)27(22-17-11-7-6-10-16(17)13-20(22)30-24)23(29)18(21(26)19(28)14-25)12-15-8-4-3-5-9-15/h3-11,18,20-22H,12-14H2,1-2H3/t18-,20-,21-,22+/m1/s1.
What are the key properties of (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione?
(2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione has a molecular weight of 429.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione is sourced from PubChem (CID 15513620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).