1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C25H29FN4O2 — CID 146774765

IUPAC1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC5(C)COC5)CC4)cc3c2)cn1
InChIInChI=1S/C25H29FN4O2/c1-24(16-32-17-24)15-30-7-5-25(26,6-8-30)23(31)11-22-10-20-9-18(3-4-19(20)12-27-22)21-13-28-29(2)14-21/h3-4,9-10,12-14H,5-8,11,15-17H2,1-2H3
InChIKeyRSMVPGPZDNTTFM-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 146774765) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID146774765
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC5(C)COC5)CC4)cc3c2)cn1
InChIInChI=1S/C25H29FN4O2/c1-24(16-32-17-24)15-30-7-5-25(26,6-8-30)23(31)11-22-10-20-9-18(3-4-19(20)12-27-22)21-13-28-29(2)14-21/h3-4,9-10,12-14H,5-8,11,15-17H2,1-2H3
InChIKeyRSMVPGPZDNTTFM-UHFFFAOYSA-N
XLogP3.59
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 146774765) is 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC5(C)COC5)CC4)cc3c2)cn1.
What is the InChIKey of 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is RSMVPGPZDNTTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-24(16-32-17-24)15-30-7-5-25(26,6-8-30)23(31)11-22-10-20-9-18(3-4-19(20)12-27-22)21-13-28-29(2)14-21/h3-4,9-10,12-14H,5-8,11,15-17H2,1-2H3.
What are the key properties of 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 436.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 146774765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).