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

C24H27ClFNO3 — CID 15513621

IUPAC(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)[C@H](F)[C@@H](O)CCl
InChIInChI=1S/C24H27ClFNO3/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/h3-11,18-22,28H,12-14H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyCVIUNYCCCAKAPD-TWGBQZSLSA-N
MW431.94 g/mol
LogP4.04
Rot. Bonds6

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

(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one (PubChem CID 15513621) has the molecular formula C24H27ClFNO3 and a molecular weight of 431.94 g/mol. Its IUPAC name is (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
PubChem CID15513621
Molecular FormulaC24H27ClFNO3
Molecular Weight431.94 g/mol
Exact Mass431.17
IUPAC Name(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)[C@H](F)[C@@H](O)CCl
InChIInChI=1S/C24H27ClFNO3/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/h3-11,18-22,28H,12-14H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1
InChIKeyCVIUNYCCCAKAPD-TWGBQZSLSA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one with MolForge

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Related Compounds

(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
CID 59111624
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one
CID 45357939
(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 15336558
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone
CID 134872429
[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone
CID 147469618
tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 11399665
(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 101482349
(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 23577877
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11758235
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79424641
(3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol
CID 139038349
CID 22088963
CID 22088963

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one?
The IUPAC name of (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one (CID 15513621) is (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one.
What is the SMILES notation for (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one?
The canonical SMILES for (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one is CC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)[C@H](Cc1ccccc1)[C@H](F)[C@@H](O)CCl.
What is the InChIKey of (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one?
The InChIKey is CVIUNYCCCAKAPD-TWGBQZSLSA-N. The full InChI is InChI=1S/C24H27ClFNO3/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/h3-11,18-22,28H,12-14H2,1-2H3/t18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one?
(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one has a molecular weight of 431.94 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one is sourced from PubChem (CID 15513621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).