7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C22H22N4O2 — CID 137167046

IUPAC7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C(=O)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-15(16-6-3-2-4-7-16)22(28)26-12-9-18-19(10-13-26)24-20(25-21(18)27)17-8-5-11-23-14-17/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,24,25,27)
InChIKeyBYJJIAWSXQFZFD-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.56
Rot. Bonds3

About 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137167046) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137167046
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C(=O)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-15(16-6-3-2-4-7-16)22(28)26-12-9-18-19(10-13-26)24-20(25-21(18)27)17-8-5-11-23-14-17/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,24,25,27)
InChIKeyBYJJIAWSXQFZFD-UHFFFAOYSA-N
XLogP2.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137167046) is 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C(=O)N1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1)c1ccccc1.
What is the InChIKey of 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is BYJJIAWSXQFZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(16-6-3-2-4-7-16)22(28)26-12-9-18-19(10-13-26)24-20(25-21(18)27)17-8-5-11-23-14-17/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,24,25,27).
What are the key properties of 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 374.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137167046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).