7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C13H12N4O2 — CID 175865266

IUPAC7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(Nc3cncnc3)cc21
InChIInChI=1S/C13H12N4O2/c18-13-11-5-9(17-10-6-14-8-15-7-10)1-2-12(11)19-4-3-16-13/h1-2,5-8,17H,3-4H2,(H,16,18)
InChIKeyLGETUGVTTCUFQQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.34
Rot. Bonds2

About 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 175865266) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID175865266
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(Nc3cncnc3)cc21
InChIInChI=1S/C13H12N4O2/c18-13-11-5-9(17-10-6-14-8-15-7-10)1-2-12(11)19-4-3-16-13/h1-2,5-8,17H,3-4H2,(H,16,18)
InChIKeyLGETUGVTTCUFQQ-UHFFFAOYSA-N
XLogP1.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 175865298
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
CID 166415004
7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 118281440
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59548550
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 83853247
7-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525471
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138024236
(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide
CID 172978314

Frequently Asked Questions

What is the IUPAC name of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 175865266) is 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(Nc3cncnc3)cc21.
What is the InChIKey of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is LGETUGVTTCUFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-13-11-5-9(17-10-6-14-8-15-7-10)1-2-12(11)19-4-3-16-13/h1-2,5-8,17H,3-4H2,(H,16,18).
What are the key properties of 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 256.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 175865266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).