6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one

C12H9N3O — CID 70562575

IUPAC6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one
SMILESO=C1Cc2ccccc2Nc2ncncc21
InChIInChI=1S/C12H9N3O/c16-11-5-8-3-1-2-4-10(8)15-12-9(11)6-13-7-14-12/h1-4,6-7H,5H2,(H,13,14,15)
InChIKeyJMVSZUVJEQPUFO-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.96
Rot. Bonds

About 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one

6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one (PubChem CID 70562575) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one.

Molecular Properties

Compound Name6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one
PubChem CID70562575
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one
SMILESO=C1Cc2ccccc2Nc2ncncc21
InChIInChI=1S/C12H9N3O/c16-11-5-8-3-1-2-4-10(8)15-12-9(11)6-13-7-14-12/h1-4,6-7H,5H2,(H,13,14,15)
InChIKeyJMVSZUVJEQPUFO-UHFFFAOYSA-N
XLogP1.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,11-dihydropyrido[2,3-b][1]benzazepin-5-one
CID 58901622
6,11-dihydropyrimido[4,5-b][1,5]benzodiazepine-5-thione
CID 11746378
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
9,10-dihydroacridine
CID 137366999
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
3-methoxy-6,11-dihydrobenzo[b][1]benzazepin-5-one
CID 175999175
1,3-dihydroindol-2-one;ethane
CID 54350510
5,10-dihydrobenzo[b][1,6]naphthyridine;ethane
CID 90710187
1,3-dihydroindol-2-one;sulfamide
CID 160648154
1,3-dihydroindol-2-one;pyrrolo[3,2-b]pyrrole
CID 175423185
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
1,3-dihydroindol-2-one;imidazolidin-2-one
CID 70182850

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one?
The IUPAC name of 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one (CID 70562575) is 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one.
What is the SMILES notation for 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one?
The canonical SMILES for 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one is O=C1Cc2ccccc2Nc2ncncc21.
What is the InChIKey of 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one?
The InChIKey is JMVSZUVJEQPUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c16-11-5-8-3-1-2-4-10(8)15-12-9(11)6-13-7-14-12/h1-4,6-7H,5H2,(H,13,14,15).
What are the key properties of 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one?
6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one has a molecular weight of 211.22 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one is sourced from PubChem (CID 70562575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).