tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H38FN3O6S — CID 155618451

IUPACtert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)CCC[C@H]1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38FN3O6S/c1-19(2)10-9-13-22-15-23-21(16-32(22)28(35)39-29(3,4)5)14-24(38-18-20-11-7-6-8-12-20)27(26(23)30)33-17-25(34)31-40(33,36)37/h6-8,11-12,14,19,22H,9-10,13,15-18H2,1-5H3,(H,31,34)/t22-/m0/s1
InChIKeyXJSPNNYAAGHPGI-QFIPXVFZSA-N
MW575.70 g/mol
LogP5.07
Rot. Bonds8

About tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155618451) has the molecular formula C29H38FN3O6S and a molecular weight of 575.70 g/mol. Its IUPAC name is tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155618451
Molecular FormulaC29H38FN3O6S
Molecular Weight575.70 g/mol
Exact Mass575.25
IUPAC Nametert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)CCC[C@H]1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38FN3O6S/c1-19(2)10-9-13-22-15-23-21(16-32(22)28(35)39-29(3,4)5)14-24(38-18-20-11-7-6-8-12-20)27(26(23)30)33-17-25(34)31-40(33,36)37/h6-8,11-12,14,19,22H,9-10,13,15-18H2,1-5H3,(H,31,34)/t22-/m0/s1
InChIKeyXJSPNNYAAGHPGI-QFIPXVFZSA-N
XLogP5.07
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[3-fluoro-5-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 169242234
N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide
CID 155103363
5-(7-amino-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103623
tert-butyl 3-[2-fluoro-4-phenylmethoxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 172607932
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 156508013
N-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pentanamide
CID 162720197
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155764380
5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid
CID 155103600
5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169225246
tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 155618368
5-[1-fluoro-7-hydroxy-7-(nitromethyl)-3-phenylmethoxy-6,8-dihydro-5H-naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756739
5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155618451) is tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)CCC[C@H]1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XJSPNNYAAGHPGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38FN3O6S/c1-19(2)10-9-13-22-15-23-21(16-32(22)28(35)39-29(3,4)5)14-24(38-18-20-11-7-6-8-12-20)27(26(23)30)33-17-25(34)31-40(33,36)37/h6-8,11-12,14,19,22H,9-10,13,15-18H2,1-5H3,(H,31,34)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 575.70 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155618451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).