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

C28H28FN3O5 — CID 138595034

IUPAC4-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(COc2cc(F)c3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
InChIInChI=1S/C28H28FN3O5/c1-35-18-8-6-17(7-9-18)16-36-19-14-21-24(22(29)15-19)28(37-26(21)34)10-12-32(13-11-28)27-30-23-5-3-2-4-20(23)25(33)31-27/h6-9,14-15H,2-5,10-13,16H2,1H3,(H,30,31,33)
InChIKeyGIPGYBYXQGHAJQ-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.04
Rot. Bonds5

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

4-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138595034) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-fluoro-6-[(4-methoxyphenyl)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-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138595034
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Name4-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(COc2cc(F)c3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
InChIInChI=1S/C28H28FN3O5/c1-35-18-8-6-17(7-9-18)16-36-19-14-21-24(22(29)15-19)28(37-26(21)34)10-12-32(13-11-28)27-30-23-5-3-2-4-20(23)25(33)31-27/h6-9,14-15H,2-5,10-13,16H2,1H3,(H,30,31,33)
InChIKeyGIPGYBYXQGHAJQ-UHFFFAOYSA-N
XLogP4.04
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[(4-methoxyphenyl)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-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138595034) is 4-fluoro-6-[(4-methoxyphenyl)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-fluoro-6-[(4-methoxyphenyl)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-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is COc1ccc(COc2cc(F)c3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1.
What is the InChIKey of 4-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is GIPGYBYXQGHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-35-18-8-6-17(7-9-18)16-36-19-14-21-24(22(29)15-19)28(37-26(21)34)10-12-32(13-11-28)27-30-23-5-3-2-4-20(23)25(33)31-27/h6-9,14-15H,2-5,10-13,16H2,1H3,(H,30,31,33).
What are the key properties of 4-fluoro-6-[(4-methoxyphenyl)methoxy]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
4-fluoro-6-[(4-methoxyphenyl)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 505.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[(4-methoxyphenyl)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 138595034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).