7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H20FN3O2 — CID 136763925

IUPAC7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(F)c(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C17H20FN3O2/c1-11-19-16-6-8-21(7-5-14(16)17(22)20-11)10-12-9-13(23-2)3-4-15(12)18/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,22)
InChIKeyMCGWLHSHGMZDQT-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.83
Rot. Bonds3

About 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136763925) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136763925
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(F)c(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1
InChIInChI=1S/C17H20FN3O2/c1-11-19-16-6-8-21(7-5-14(16)17(22)20-11)10-12-9-13(23-2)3-4-15(12)18/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,22)
InChIKeyMCGWLHSHGMZDQT-UHFFFAOYSA-N
XLogP1.83
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136763925) is 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(F)c(CN2CCc3nc(C)[nH]c(=O)c3CC2)c1.
What is the InChIKey of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is MCGWLHSHGMZDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11-19-16-6-8-21(7-5-14(16)17(22)20-11)10-12-9-13(23-2)3-4-15(12)18/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,22).
What are the key properties of 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 317.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136763925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).