pyrimido[5,4-b]azepin-2-one

C8H5N3O — CID 67505366

IUPACpyrimido[5,4-b]azepin-2-one
SMILESO=c1ncc2nccccc-2n1
InChIInChI=1S/C8H5N3O/c12-8-10-5-7-6(11-8)3-1-2-4-9-7/h1-5H
InChIKeyHKJRRTFLPMIGGV-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.34
Rot. Bonds

About pyrimido[5,4-b]azepin-2-one

pyrimido[5,4-b]azepin-2-one (PubChem CID 67505366) has the molecular formula C8H5N3O and a molecular weight of 159.15 g/mol. Its IUPAC name is pyrimido[5,4-b]azepin-2-one.

Molecular Properties

Compound Namepyrimido[5,4-b]azepin-2-one
PubChem CID67505366
Molecular FormulaC8H5N3O
Molecular Weight159.15 g/mol
Exact Mass159.04
IUPAC Namepyrimido[5,4-b]azepin-2-one
SMILESO=c1ncc2nccccc-2n1
InChIInChI=1S/C8H5N3O/c12-8-10-5-7-6(11-8)3-1-2-4-9-7/h1-5H
InChIKeyHKJRRTFLPMIGGV-UHFFFAOYSA-N
XLogP0.34
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrimido[5,4-b]azepin-2-one?
The IUPAC name of pyrimido[5,4-b]azepin-2-one (CID 67505366) is pyrimido[5,4-b]azepin-2-one.
What is the SMILES notation for pyrimido[5,4-b]azepin-2-one?
The canonical SMILES for pyrimido[5,4-b]azepin-2-one is O=c1ncc2nccccc-2n1.
What is the InChIKey of pyrimido[5,4-b]azepin-2-one?
The InChIKey is HKJRRTFLPMIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O/c12-8-10-5-7-6(11-8)3-1-2-4-9-7/h1-5H.
What are the key properties of pyrimido[5,4-b]azepin-2-one?
pyrimido[5,4-b]azepin-2-one has a molecular weight of 159.15 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[5,4-b]azepin-2-one is sourced from PubChem (CID 67505366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).