7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H20FN3O2 — CID 155959927

IUPAC7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C([C@H]1CCC[C@@H](CF)C1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C15H20FN3O2/c16-7-10-2-1-3-11(6-10)15(21)19-5-4-12-13(8-19)17-9-18-14(12)20/h9-11H,1-8H2,(H,17,18,20)/t10-,11+/m1/s1
InChIKeyBVPOXUZLMKJHBM-MNOVXSKESA-N
MW293.34 g/mol
LogP1.43
Rot. Bonds2

About 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 155959927) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID155959927
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C([C@H]1CCC[C@@H](CF)C1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C15H20FN3O2/c16-7-10-2-1-3-11(6-10)15(21)19-5-4-12-13(8-19)17-9-18-14(12)20/h9-11H,1-8H2,(H,17,18,20)/t10-,11+/m1/s1
InChIKeyBVPOXUZLMKJHBM-MNOVXSKESA-N
XLogP1.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 155959927) is 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C([C@H]1CCC[C@@H](CF)C1)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BVPOXUZLMKJHBM-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-7-10-2-1-3-11(6-10)15(21)19-5-4-12-13(8-19)17-9-18-14(12)20/h9-11H,1-8H2,(H,17,18,20)/t10-,11+/m1/s1.
What are the key properties of 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 293.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3R)-3-(fluoromethyl)cyclohexanecarbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155959927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).