6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C28H30FN5O3 — CID 138594280

IUPAC6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(C)c1ccc(-c2cc(F)c3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)cc1
InChIInChI=1S/C28H30FN5O3/c1-32(2)19-8-6-17(7-9-19)18-15-21-23(22(29)16-18)28(37-26(21)36)10-13-34(14-11-28)27-30-24-20(25(35)31-27)5-4-12-33(24)3/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,30,31,35)
InChIKeyODJKDCQMULULNN-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.69
Rot. Bonds3

About 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594280) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594280
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(C)c1ccc(-c2cc(F)c3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)cc1
InChIInChI=1S/C28H30FN5O3/c1-32(2)19-8-6-17(7-9-19)18-15-21-23(22(29)16-18)28(37-26(21)36)10-13-34(14-11-28)27-30-24-20(25(35)31-27)5-4-12-33(24)3/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,30,31,35)
InChIKeyODJKDCQMULULNN-UHFFFAOYSA-N
XLogP3.69
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594280) is 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN(C)c1ccc(-c2cc(F)c3c(c2)C(=O)OC32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is ODJKDCQMULULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-32(2)19-8-6-17(7-9-19)18-15-21-23(22(29)16-18)28(37-26(21)36)10-13-34(14-11-28)27-30-24-20(25(35)31-27)5-4-12-33(24)3/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,30,31,35).
What are the key properties of 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 503.58 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).