8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H25FN4O6S — CID 162720181

IUPAC8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CN(C(=O)NC=C2CCCO2)CC3)S(=O)(=O)N1
InChIInChI=1S/C24H25FN4O6S/c25-22-19-13-28(24(31)26-12-18-7-4-10-34-18)9-8-17(19)11-20(35-15-16-5-2-1-3-6-16)23(22)29-14-21(30)27-36(29,32)33/h1-3,5-6,11-12H,4,7-10,13-15H2,(H,26,31)(H,27,30)
InChIKeyAUAXLMSLJZAKDV-UHFFFAOYSA-N
MW516.55 g/mol
LogP2.31
Rot. Bonds5

About 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162720181) has the molecular formula C24H25FN4O6S and a molecular weight of 516.55 g/mol. Its IUPAC name is 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162720181
Molecular FormulaC24H25FN4O6S
Molecular Weight516.55 g/mol
Exact Mass516.15
IUPAC Name8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CN(C(=O)NC=C2CCCO2)CC3)S(=O)(=O)N1
InChIInChI=1S/C24H25FN4O6S/c25-22-19-13-28(24(31)26-12-18-7-4-10-34-18)9-8-17(19)11-20(35-15-16-5-2-1-3-6-16)23(22)29-14-21(30)27-36(29,32)33/h1-3,5-6,11-12H,4,7-10,13-15H2,(H,26,31)(H,27,30)
InChIKeyAUAXLMSLJZAKDV-UHFFFAOYSA-N
XLogP2.31
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

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
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
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
5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103662
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-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103447
5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103602
N-[3-(dimethylamino)propyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103467
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
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
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

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162720181) is 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CN(C(=O)NC=C2CCCO2)CC3)S(=O)(=O)N1.
What is the InChIKey of 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is AUAXLMSLJZAKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O6S/c25-22-19-13-28(24(31)26-12-18-7-4-10-34-18)9-8-17(19)11-20(35-15-16-5-2-1-3-6-16)23(22)29-14-21(30)27-36(29,32)33/h1-3,5-6,11-12H,4,7-10,13-15H2,(H,26,31)(H,27,30).
What are the key properties of 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162720181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).