9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one

C10H11N3O2 — CID 159064120

IUPAC9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one
SMILESCC(=O)N1CCC=Cc2c1nc[nH]c2=O
InChIInChI=1S/C10H11N3O2/c1-7(14)13-5-3-2-4-8-9(13)11-6-12-10(8)15/h2,4,6H,3,5H2,1H3,(H,11,12,15)
InChIKeyJYVMZYGUQXDRFK-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.54
Rot. Bonds

About 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one

9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one (PubChem CID 159064120) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one.

Molecular Properties

Compound Name9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one
PubChem CID159064120
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one
SMILESCC(=O)N1CCC=Cc2c1nc[nH]c2=O
InChIInChI=1S/C10H11N3O2/c1-7(14)13-5-3-2-4-8-9(13)11-6-12-10(8)15/h2,4,6H,3,5H2,1H3,(H,11,12,15)
InChIKeyJYVMZYGUQXDRFK-UHFFFAOYSA-N
XLogP0.54
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one?
The IUPAC name of 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one (CID 159064120) is 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one.
What is the SMILES notation for 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one?
The canonical SMILES for 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one is CC(=O)N1CCC=Cc2c1nc[nH]c2=O.
What is the InChIKey of 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one?
The InChIKey is JYVMZYGUQXDRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7(14)13-5-3-2-4-8-9(13)11-6-12-10(8)15/h2,4,6H,3,5H2,1H3,(H,11,12,15).
What are the key properties of 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one?
9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one has a molecular weight of 205.22 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-7,8-dihydro-3H-pyrimido[4,5-b]azepin-4-one is sourced from PubChem (CID 159064120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).