1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C22H16N4O2 — CID 149044327

IUPAC1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cccc5ncoc45)cc3c2)cn1
InChIInChI=1S/C22H16N4O2/c1-26-12-17(11-25-26)14-5-6-15-10-23-18(8-16(15)7-14)9-21(27)19-3-2-4-20-22(19)28-13-24-20/h2-8,10-13H,9H2,1H3
InChIKeyQIFGVDCVDFVNSM-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.20
Rot. Bonds4

About 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 149044327) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID149044327
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cccc5ncoc45)cc3c2)cn1
InChIInChI=1S/C22H16N4O2/c1-26-12-17(11-25-26)14-5-6-15-10-23-18(8-16(15)7-14)9-21(27)19-3-2-4-20-22(19)28-13-24-20/h2-8,10-13H,9H2,1H3
InChIKeyQIFGVDCVDFVNSM-UHFFFAOYSA-N
XLogP4.20
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 159117959
1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 160595075
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146857151
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
CID 157299031
1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 153026027
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
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158158520
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
CID 161045935
1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 161418338
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 149044327) is 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4cccc5ncoc45)cc3c2)cn1.
What is the InChIKey of 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is QIFGVDCVDFVNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-26-12-17(11-25-26)14-5-6-15-10-23-18(8-16(15)7-14)9-21(27)19-3-2-4-20-22(19)28-13-24-20/h2-8,10-13H,9H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 368.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-7-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 149044327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).