5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C25H28FN5O4S — CID 155103082

IUPAC5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1CCN1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C25H28FN5O4S/c1-16-20(17(2)28-27-16)9-11-30-10-8-19-12-22(35-15-18-6-4-3-5-7-18)25(24(26)21(19)13-30)31-14-23(32)29-36(31,33)34/h3-7,12H,8-11,13-15H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyMTTQZJHHWLDKFS-UHFFFAOYSA-N
MW513.60 g/mol
LogP2.53
Rot. Bonds7

About 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103082) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103082
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1CCN1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C25H28FN5O4S/c1-16-20(17(2)28-27-16)9-11-30-10-8-19-12-22(35-15-18-6-4-3-5-7-18)25(24(26)21(19)13-30)31-14-23(32)29-36(31,33)34/h3-7,12H,8-11,13-15H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyMTTQZJHHWLDKFS-UHFFFAOYSA-N
XLogP2.53
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103082) is 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1n[nH]c(C)c1CCN1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MTTQZJHHWLDKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-16-20(17(2)28-27-16)9-11-30-10-8-19-12-22(35-15-18-6-4-3-5-7-18)25(24(26)21(19)13-30)31-14-23(32)29-36(31,33)34/h3-7,12H,8-11,13-15H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 513.60 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).