7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H21FN4O2 — CID 166299002

IUPAC7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C(F)C1CCCNCC1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C15H21FN4O2/c16-13(10-2-1-5-17-6-3-10)15(22)20-7-4-11-12(8-20)18-9-19-14(11)21/h9-10,13,17H,1-8H2,(H,18,19,21)
InChIKeyUFRSXLLIYRJONP-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.38
Rot. Bonds2

About 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 166299002) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID166299002
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C(F)C1CCCNCC1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C15H21FN4O2/c16-13(10-2-1-5-17-6-3-10)15(22)20-7-4-11-12(8-20)18-9-19-14(11)21/h9-10,13,17H,1-8H2,(H,18,19,21)
InChIKeyUFRSXLLIYRJONP-UHFFFAOYSA-N
XLogP0.38
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 166299002) is 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(C(F)C1CCCNCC1)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UFRSXLLIYRJONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O2/c16-13(10-2-1-5-17-6-3-10)15(22)20-7-4-11-12(8-20)18-9-19-14(11)21/h9-10,13,17H,1-8H2,(H,18,19,21).
What are the key properties of 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 308.36 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(azepan-4-yl)-2-fluoroacetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166299002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).