7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H22FN3O3 — CID 135865641

IUPAC7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(C(C)C)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C18H22FN3O3/c1-10(2)17-20-14-9-22(5-4-12(14)18(24)21-17)8-11-6-13(19)16(23)15(7-11)25-3/h6-7,10,23H,4-5,8-9H2,1-3H3,(H,20,21,24)
InChIKeyBVRQOFPWRXEEGO-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.30
Rot. Bonds4

About 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865641) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865641
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(C(C)C)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C18H22FN3O3/c1-10(2)17-20-14-9-22(5-4-12(14)18(24)21-17)8-11-6-13(19)16(23)15(7-11)25-3/h6-7,10,23H,4-5,8-9H2,1-3H3,(H,20,21,24)
InChIKeyBVRQOFPWRXEEGO-UHFFFAOYSA-N
XLogP2.30
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865641) is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c(nc(C(C)C)[nH]c3=O)C2)cc(F)c1O.
What is the InChIKey of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BVRQOFPWRXEEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-10(2)17-20-14-9-22(5-4-12(14)18(24)21-17)8-11-6-13(19)16(23)15(7-11)25-3/h6-7,10,23H,4-5,8-9H2,1-3H3,(H,20,21,24).
What are the key properties of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 347.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).