3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one

C21H20N4O2 — CID 147641268

IUPAC3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
SMILESCc1cc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)n[nH]1
InChIInChI=1S/C21H20N4O2/c1-12-9-16(25-24-12)21-20-13(5-4-7-17(20)26)10-14(22-21)11-19-23-15-6-2-3-8-18(15)27-19/h2-3,6,8-9,21H,4-5,7,10-11H2,1H3,(H,24,25)
InChIKeyGHQRUXZZGGOVHK-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.04
Rot. Bonds3

About 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one

3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one (PubChem CID 147641268) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
PubChem CID147641268
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
SMILESCc1cc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)n[nH]1
InChIInChI=1S/C21H20N4O2/c1-12-9-16(25-24-12)21-20-13(5-4-7-17(20)26)10-14(22-21)11-19-23-15-6-2-3-8-18(15)27-19/h2-3,6,8-9,21H,4-5,7,10-11H2,1H3,(H,24,25)
InChIKeyGHQRUXZZGGOVHK-UHFFFAOYSA-N
XLogP4.04
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one with MolForge

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Related Compounds

3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one
CID 157298335
2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 71926991
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-ethyl-1,3-benzoxazole
CID 23239
2-[(4-tert-butylphenyl)methyl]-1,3-benzoxazole
CID 132966346
2-(1,3-benzoxazol-2-ylamino)-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926019
2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926030
2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione
CID 154953932
1-[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]imidazolidin-2-one
CID 56815353
1-[5-[2-(1,3-benzoxazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853951
4-(2-methoxyphenyl)-3-methyl-2,4,6,7,8,9-hexahydrobenzo[f]indazol-5-one
CID 160550630

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
The IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one (CID 147641268) is 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one is Cc1cc(C2N=C(Cc3nc4ccccc4o3)CC3=C2C(=O)CCC3)n[nH]1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
The InChIKey is GHQRUXZZGGOVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-12-9-16(25-24-12)21-20-13(5-4-7-17(20)26)10-14(22-21)11-19-23-15-6-2-3-8-18(15)27-19/h2-3,6,8-9,21H,4-5,7,10-11H2,1H3,(H,24,25).
What are the key properties of 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one?
3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one has a molecular weight of 360.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one is sourced from PubChem (CID 147641268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).