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

C21H23N3O4 — CID 138594795

IUPAC4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)OC2=O
InChIInChI=1S/C21H23N3O4/c1-27-16-8-4-6-14-17(16)21(28-19(14)26)9-11-24(12-10-21)20-22-15-7-3-2-5-13(15)18(25)23-20/h4,6,8H,2-3,5,7,9-12H2,1H3,(H,22,23,25)
InChIKeyGFRCPQGSHJENQB-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.32
Rot. Bonds2

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

4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594795) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594795
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)OC2=O
InChIInChI=1S/C21H23N3O4/c1-27-16-8-4-6-14-17(16)21(28-19(14)26)9-11-24(12-10-21)20-22-15-7-3-2-5-13(15)18(25)23-20/h4,6,8H,2-3,5,7,9-12H2,1H3,(H,22,23,25)
InChIKeyGFRCPQGSHJENQB-UHFFFAOYSA-N
XLogP2.32
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594795) is 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is COc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)OC2=O.
What is the InChIKey of 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is GFRCPQGSHJENQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-16-8-4-6-14-17(16)21(28-19(14)26)9-11-24(12-10-21)20-22-15-7-3-2-5-13(15)18(25)23-20/h4,6,8H,2-3,5,7,9-12H2,1H3,(H,22,23,25).
What are the key properties of 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 381.43 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).