3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one

C20H20N2O2 — CID 157298335

IUPAC3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one
SMILESO=C1CCCC2=C1C1(CCC1)N=C(Cc1nc3ccccc3o1)C2
InChIInChI=1S/C20H20N2O2/c23-16-7-3-5-13-11-14(22-20(19(13)16)9-4-10-20)12-18-21-15-6-1-2-8-17(15)24-18/h1-2,6,8H,3-5,7,9-12H2
InChIKeyBBPGHTWDLFRLEO-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.19
Rot. Bonds2

About 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one

3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one (PubChem CID 157298335) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one
PubChem CID157298335
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one
SMILESO=C1CCCC2=C1C1(CCC1)N=C(Cc1nc3ccccc3o1)C2
InChIInChI=1S/C20H20N2O2/c23-16-7-3-5-13-11-14(22-20(19(13)16)9-4-10-20)12-18-21-15-6-1-2-8-17(15)24-18/h1-2,6,8H,3-5,7,9-12H2
InChIKeyBBPGHTWDLFRLEO-UHFFFAOYSA-N
XLogP4.19
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one with MolForge

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Related Compounds

3-(1,3-benzoxazol-2-ylmethyl)-1-(5-methyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1H-isoquinolin-8-one
CID 147641268
1-[5-[2-(1,3-benzoxazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853951
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-(benzo[f][1,3]benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
CID 44623886
2-ethyl-1,3-benzoxazole
CID 23239
1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168309
2-(quinolin-2-ylmethyl)-1,3-benzoxazole
CID 163990479
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione
CID 154953932
2-(1,3-benzoxazol-2-yl)-1-(2,2-dimethylcyclopropyl)ethanol
CID 107003662
1-(1,3-benzoxazol-2-yl)cyclohexan-1-amine
CID 61290076
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one?
The IUPAC name of 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one (CID 157298335) is 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one is O=C1CCCC2=C1C1(CCC1)N=C(Cc1nc3ccccc3o1)C2.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one?
The InChIKey is BBPGHTWDLFRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-16-7-3-5-13-11-14(22-20(19(13)16)9-4-10-20)12-18-21-15-6-1-2-8-17(15)24-18/h1-2,6,8H,3-5,7,9-12H2.
What are the key properties of 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one?
3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one has a molecular weight of 320.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylmethyl)spiro[4,5,6,7-tetrahydroisoquinoline-1,1'-cyclobutane]-8-one is sourced from PubChem (CID 157298335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).