(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C27H31FN2O4 — CID 23846599

IUPAC(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H](C(C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3CCC3=O)cc12
InChIInChI=1S/C27H31FN2O4/c1-17-24(26(2,3)28)22(12-14-31)34-27(17)20-15-19(29-13-11-23(29)32)9-10-21(20)30(25(27)33)16-18-7-5-4-6-8-18/h4-10,15,17,22,24,31H,11-14,16H2,1-3H3/t17-,22+,24-,27+/m1/s1
InChIKeyVBNRFHRAOJLTRQ-YDZOCBIZSA-N
MW466.55 g/mol
LogP3.95
Rot. Bonds6

About (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23846599) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
PubChem CID23846599
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H](C(C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3CCC3=O)cc12
InChIInChI=1S/C27H31FN2O4/c1-17-24(26(2,3)28)22(12-14-31)34-27(17)20-15-19(29-13-11-23(29)32)9-10-21(20)30(25(27)33)16-18-7-5-4-6-8-18/h4-10,15,17,22,24,31H,11-14,16H2,1-3H3/t17-,22+,24-,27+/m1/s1
InChIKeyVBNRFHRAOJLTRQ-YDZOCBIZSA-N
XLogP3.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23958279
(3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23817996
N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930485
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789113
N-benzyl-2-[(2'R,3R,3'S,4'S)-1-benzyl-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxoazetidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930510
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23902421
N-[(3R,3'S,4'S,5'R)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23958237
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23757554
(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23928512
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23985089
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845213
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845580

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23846599) is (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H](C(C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3CCC3=O)cc12.
What is the InChIKey of (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is VBNRFHRAOJLTRQ-YDZOCBIZSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-17-24(26(2,3)28)22(12-14-31)34-27(17)20-15-19(29-13-11-23(29)32)9-10-21(20)30(25(27)33)16-18-7-5-4-6-8-18/h4-10,15,17,22,24,31H,11-14,16H2,1-3H3/t17-,22+,24-,27+/m1/s1.
What are the key properties of (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 466.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23846599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).