7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile

C17H16FN3O2S — CID 110448624

IUPAC7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(CCCc1nc(C)cs1)C2C#N
InChIInChI=1S/C17H16FN3O2S/c1-10-9-24-14(20-10)4-3-7-21-12(8-19)15-11(18)5-6-13(23-2)16(15)17(21)22/h5-6,9,12H,3-4,7H2,1-2H3
InChIKeyGQXGTTMFNQGYIN-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.25
Rot. Bonds5

About 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile

7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448624) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448624
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(CCCc1nc(C)cs1)C2C#N
InChIInChI=1S/C17H16FN3O2S/c1-10-9-24-14(20-10)4-3-7-21-12(8-19)15-11(18)5-6-13(23-2)16(15)17(21)22/h5-6,9,12H,3-4,7H2,1-2H3
InChIKeyGQXGTTMFNQGYIN-UHFFFAOYSA-N
XLogP3.25
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448294
4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448584
5,7-dimethoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449014
5,7-difluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448389
7-fluoro-2-[(2-fluorophenyl)methyl]-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448612
N-[3-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propyl]formamide
CID 110449019
2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448617
2-(5-fluoro-2-methoxyphenyl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-oxoacetamide
CID 71878382
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 1497777
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248
2-(2-methoxyphenoxy)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide
CID 110443309
6,7-dimethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 91823068

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448624) is 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc(F)c2c1C(=O)N(CCCc1nc(C)cs1)C2C#N.
What is the InChIKey of 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is GQXGTTMFNQGYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-10-9-24-14(20-10)4-3-7-21-12(8-19)15-11(18)5-6-13(23-2)16(15)17(21)22/h5-6,9,12H,3-4,7H2,1-2H3.
What are the key properties of 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile?
7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).