(3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one

C29H34BrFN2O4 — CID 23874540

IUPAC(3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCc1cc(Br)c2c(c1)[C@]1(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H](C(C)(C)F)[C@H]1C)C(=O)N2C
InChIInChI=1S/C29H34BrFN2O4/c1-16-10-21-26(22(30)11-16)32(5)27(36)29(21)17(2)25(28(3,4)31)23(37-29)13-24(35)33-14-19-9-7-6-8-18(19)12-20(33)15-34/h6-11,17,20,23,25,34H,12-15H2,1-5H3/t17-,20+,23+,25-,29+/m1/s1
InChIKeyUJAMTOORFCHCLV-PJIQOFLQSA-N
MW573.50 g/mol
LogP4.66
Rot. Bonds4

About (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one

(3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23874540) has the molecular formula C29H34BrFN2O4 and a molecular weight of 573.50 g/mol. Its IUPAC name is (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23874540
Molecular FormulaC29H34BrFN2O4
Molecular Weight573.50 g/mol
Exact Mass572.17
IUPAC Name(3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCc1cc(Br)c2c(c1)[C@]1(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H](C(C)(C)F)[C@H]1C)C(=O)N2C
InChIInChI=1S/C29H34BrFN2O4/c1-16-10-21-26(22(30)11-16)32(5)27(36)29(21)17(2)25(28(3,4)31)23(37-29)13-24(35)33-14-19-9-7-6-8-18(19)12-20(33)15-34/h6-11,17,20,23,25,34H,12-15H2,1-5H3/t17-,20+,23+,25-,29+/m1/s1
InChIKeyUJAMTOORFCHCLV-PJIQOFLQSA-N
XLogP4.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one with MolForge

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Related Compounds

(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)-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
(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
CID 23748730
(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
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one
CID 23758092
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-iodo-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23872489
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3'-dimethyl-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23956527
N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23958281
(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-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23787266
(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
N-[(3R,3'S,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23930521
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (CID 23874540) is (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one is Cc1cc(Br)c2c(c1)[C@]1(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H](C(C)(C)F)[C@H]1C)C(=O)N2C.
What is the InChIKey of (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is UJAMTOORFCHCLV-PJIQOFLQSA-N. The full InChI is InChI=1S/C29H34BrFN2O4/c1-16-10-21-26(22(30)11-16)32(5)27(36)29(21)17(2)25(28(3,4)31)23(37-29)13-24(35)33-14-19-9-7-6-8-18(19)12-20(33)15-34/h6-11,17,20,23,25,34H,12-15H2,1-5H3/t17-,20+,23+,25-,29+/m1/s1.
What are the key properties of (3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'R,4'R,5'S)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 573.50 g/mol, XLogP of 4.66, 4 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)-7-bromo-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23874540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).