1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C23H27FN4O2 — CID 148508280

IUPAC1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)OCCN1CC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)C1
InChIInChI=1S/C23H27FN4O2/c1-16(2)30-7-6-28-14-23(24,15-28)22(29)10-21-9-19-8-17(4-5-18(19)11-25-21)20-12-26-27(3)13-20/h4-5,8-9,11-13,16H,6-7,10,14-15H2,1-3H3
InChIKeyMLZMJJFQSLEQEM-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.20
Rot. Bonds8

About 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 148508280) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID148508280
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)OCCN1CC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)C1
InChIInChI=1S/C23H27FN4O2/c1-16(2)30-7-6-28-14-23(24,15-28)22(29)10-21-9-19-8-17(4-5-18(19)11-25-21)20-12-26-27(3)13-20/h4-5,8-9,11-13,16H,6-7,10,14-15H2,1-3H3
InChIKeyMLZMJJFQSLEQEM-UHFFFAOYSA-N
XLogP3.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 148650012
1-(1-cyclobutyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;bis(1-cyclohexyl-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone);1-[4-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-fluoro-1-(2-propan-2-yloxyethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[(3R)-1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[(3S)-1-(2-methylpropyl)piperidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propylpiperidin-4-yl)ethanone
CID 159825756
1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 161418338
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146857151
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
N-[1-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954663
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 149206774
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158158520
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 159117959
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]ethanone
CID 161079189

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 148508280) is 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is CC(C)OCCN1CC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)C1.
What is the InChIKey of 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is MLZMJJFQSLEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-16(2)30-7-6-28-14-23(24,15-28)22(29)10-21-9-19-8-17(4-5-18(19)11-25-21)20-12-26-27(3)13-20/h4-5,8-9,11-13,16H,6-7,10,14-15H2,1-3H3.
What are the key properties of 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 410.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-1-(2-propan-2-yloxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 148508280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).