1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one

C20H21N3O3 — CID 138594785

IUPAC1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one
SMILESO=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24)
InChIKeyXGTNOTWEBRRAKO-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.11
Rot. Bonds1

About 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one

1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one (PubChem CID 138594785) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one
PubChem CID138594785
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one
SMILESO=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24)
InChIKeyXGTNOTWEBRRAKO-UHFFFAOYSA-N
XLogP2.11
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one with MolForge

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Related Compounds

2-[4-(2-methoxyphenyl)piperidin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136268378
2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594436
2-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 155535415
4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one
CID 138594766
(3R)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-2,3-dihydropyridine]-2-one
CID 137628285
2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594420
2-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 138594461
4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594795
6-amino-5-(2-methoxyphenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145210049
6-Amino-5-(2-methoxyphenyl)-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002616
2'-Aminospiro[2,3-dihydrochromene-4,7'-3,5,6,8-tetrahydroquinazoline]-4'-one
CID 156775385
2-(dimethylamino)-1'-[(2-methoxyphenyl)acetyl]-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,3'-piperidin]-4(3H)-one
CID 154817867

Frequently Asked Questions

What is the IUPAC name of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one (CID 138594785) is 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one is O=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2.
What is the InChIKey of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one?
The InChIKey is XGTNOTWEBRRAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24).
What are the key properties of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one?
1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one has a molecular weight of 351.41 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).