6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C23H28FN5O4 — CID 138594604

IUPAC6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(C)CCOc1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1
InChIInChI=1S/C23H28FN5O4/c1-28(2)10-11-32-14-12-16-18(17(24)13-14)23(33-21(16)31)5-8-29(9-6-23)22-26-19-15(20(30)27-22)4-3-7-25-19/h12-13H,3-11H2,1-2H3,(H2,25,26,27,30)
InChIKeyPLUAJZIQSNMBNS-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.87
Rot. Bonds5

About 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594604) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594604
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN(C)CCOc1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1
InChIInChI=1S/C23H28FN5O4/c1-28(2)10-11-32-14-12-16-18(17(24)13-14)23(33-21(16)31)5-8-29(9-6-23)22-26-19-15(20(30)27-22)4-3-7-25-19/h12-13H,3-11H2,1-2H3,(H2,25,26,27,30)
InChIKeyPLUAJZIQSNMBNS-UHFFFAOYSA-N
XLogP1.87
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[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-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594604) is 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN(C)CCOc1cc(F)c2c(c1)C(=O)OC21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1.
What is the InChIKey of 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is PLUAJZIQSNMBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-28(2)10-11-32-14-12-16-18(17(24)13-14)23(33-21(16)31)5-8-29(9-6-23)22-26-19-15(20(30)27-22)4-3-7-25-19/h12-13H,3-11H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 457.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethoxy]-4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).