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

C21H25N3O3 — CID 138594420

IUPAC2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCOc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)OC2
InChIInChI=1S/C21H25N3O3/c1-26-17-8-4-5-14-13-27-21(18(14)17)9-11-24(12-10-21)20-22-16-7-3-2-6-15(16)19(25)23-20/h4-5,8H,2-3,6-7,9-13H2,1H3,(H,22,23,25)
InChIKeyADMLIVQEWWUAFG-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.68
Rot. Bonds2

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

2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 138594420) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID138594420
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCOc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)OC2
InChIInChI=1S/C21H25N3O3/c1-26-17-8-4-5-14-13-27-21(18(14)17)9-11-24(12-10-21)20-22-16-7-3-2-6-15(16)19(25)23-20/h4-5,8H,2-3,6-7,9-13H2,1H3,(H,22,23,25)
InChIKeyADMLIVQEWWUAFG-UHFFFAOYSA-N
XLogP2.68
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 138594420) is 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is COc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)OC2.
What is the InChIKey of 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is ADMLIVQEWWUAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-26-17-8-4-5-14-13-27-21(18(14)17)9-11-24(12-10-21)20-22-16-7-3-2-6-15(16)19(25)23-20/h4-5,8H,2-3,6-7,9-13H2,1H3,(H,22,23,25).
What are the key properties of 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 367.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 138594420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).