[(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone

C19H19FN4OS — CID 97254245

IUPAC[(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESC[C@@H]1Cc2cc(F)ccc2[C@@H](C)N1C(=O)c1cnc(-c2cnn(C)c2)s1
InChIInChI=1S/C19H19FN4OS/c1-11-6-13-7-15(20)4-5-16(13)12(2)24(11)19(25)17-9-21-18(26-17)14-8-22-23(3)10-14/h4-5,7-12H,6H2,1-3H3/t11-,12-/m1/s1
InChIKeyIEESCTWTZYETTD-VXGBXAGGSA-N
MW370.45 g/mol
LogP3.83
Rot. Bonds2

About [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone

[(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (PubChem CID 97254245) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
PubChem CID97254245
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name[(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESC[C@@H]1Cc2cc(F)ccc2[C@@H](C)N1C(=O)c1cnc(-c2cnn(C)c2)s1
InChIInChI=1S/C19H19FN4OS/c1-11-6-13-7-15(20)4-5-16(13)12(2)24(11)19(25)17-9-21-18(26-17)14-8-22-23(3)10-14/h4-5,7-12H,6H2,1-3H3/t11-,12-/m1/s1
InChIKeyIEESCTWTZYETTD-VXGBXAGGSA-N
XLogP3.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (CID 97254245) is [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is C[C@@H]1Cc2cc(F)ccc2[C@@H](C)N1C(=O)c1cnc(-c2cnn(C)c2)s1.
What is the InChIKey of [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The InChIKey is IEESCTWTZYETTD-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-11-6-13-7-15(20)4-5-16(13)12(2)24(11)19(25)17-9-21-18(26-17)14-8-22-23(3)10-14/h4-5,7-12H,6H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
[(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone has a molecular weight of 370.45 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 97254245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).