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

C25H31FN6O4 — CID 146647629

IUPAC4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4c(c(=O)[nH]3)CCCN4)CC2)c2c(F)cc(N3CCN(CCO)CC3)cc21
InChIInChI=1S/C25H31FN6O4/c26-19-15-16(31-10-8-30(9-11-31)12-13-33)14-18-20(19)25(36-23(18)35)3-6-32(7-4-25)24-28-21-17(22(34)29-24)2-1-5-27-21/h14-15,33H,1-13H2,(H2,27,28,29,34)
InChIKeyYLUBVTAPYBAIEG-UHFFFAOYSA-N
MW498.56 g/mol
LogP1.05
Rot. Bonds4

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

4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 146647629) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 Name4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 CID146647629
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC Name4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4c(c(=O)[nH]3)CCCN4)CC2)c2c(F)cc(N3CCN(CCO)CC3)cc21
InChIInChI=1S/C25H31FN6O4/c26-19-15-16(31-10-8-30(9-11-31)12-13-33)14-18-20(19)25(36-23(18)35)3-6-32(7-4-25)24-28-21-17(22(34)29-24)2-1-5-27-21/h14-15,33H,1-13H2,(H2,27,28,29,34)
InChIKeyYLUBVTAPYBAIEG-UHFFFAOYSA-N
XLogP1.05
TPSA114.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 146647629) is 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 O=C1OC2(CCN(c3nc4c(c(=O)[nH]3)CCCN4)CC2)c2c(F)cc(N3CCN(CCO)CC3)cc21.
What is the InChIKey of 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 YLUBVTAPYBAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O4/c26-19-15-16(31-10-8-30(9-11-31)12-13-33)14-18-20(19)25(36-23(18)35)3-6-32(7-4-25)24-28-21-17(22(34)29-24)2-1-5-27-21/h14-15,33H,1-13H2,(H2,27,28,29,34).
What are the key properties of 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 498.56 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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 146647629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).