(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

C37H40FN3O5 — CID 23958279

IUPAC(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
SMILESC[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3CCC3=O)cc12
InChIInChI=1S/C37H40FN3O5/c1-23-34(36(2,3)38)31(19-33(44)40-21-26-12-8-7-11-25(26)17-28(40)22-42)46-37(23)29-18-27(39-16-15-32(39)43)13-14-30(29)41(35(37)45)20-24-9-5-4-6-10-24/h4-14,18,23,28,31,34,42H,15-17,19-22H2,1-3H3/t23-,28+,31+,34-,37+/m1/s1
InChIKeyVNSXAVFMDWXYLB-BYLPNTIBSA-N
MW625.74 g/mol
LogP4.90
Rot. Bonds7

About (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

(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 (PubChem CID 23958279) has the molecular formula C37H40FN3O5 and a molecular weight of 625.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23958279
Molecular FormulaC37H40FN3O5
Molecular Weight625.74 g/mol
Exact Mass625.30
IUPAC Name(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
SMILESC[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3CCC3=O)cc12
InChIInChI=1S/C37H40FN3O5/c1-23-34(36(2,3)38)31(19-33(44)40-21-26-12-8-7-11-25(26)17-28(40)22-42)46-37(23)29-18-27(39-16-15-32(39)43)13-14-30(29)41(35(37)45)20-24-9-5-4-6-10-24/h4-14,18,23,28,31,34,42H,15-17,19-22H2,1-3H3/t23-,28+,31+,34-,37+/m1/s1
InChIKeyVNSXAVFMDWXYLB-BYLPNTIBSA-N
XLogP4.90
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.74
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23928503
(3S,3'S,4'R,5'S)-1-benzyl-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23757665
(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
(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23902538
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23874613
(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23788032
(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23845874
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23984707
(3R,3'S,4'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23930584
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23816874
(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23759067
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23956739

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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)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-[(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?
The InChIKey is VNSXAVFMDWXYLB-BYLPNTIBSA-N. The full InChI is InChI=1S/C37H40FN3O5/c1-23-34(36(2,3)38)31(19-33(44)40-21-26-12-8-7-11-25(26)17-28(40)22-42)46-37(23)29-18-27(39-16-15-32(39)43)13-14-30(29)41(35(37)45)20-24-9-5-4-6-10-24/h4-14,18,23,28,31,34,42H,15-17,19-22H2,1-3H3/t23-,28+,31+,34-,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 625.74 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(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 is sourced from PubChem (CID 23958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).