7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C20H17N3O2 — CID 71183072

IUPAC7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccccc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C20H17N3O2/c24-20-17-13-16(15-5-2-1-3-6-15)7-8-18(17)25-12-11-23(20)14-19-21-9-4-10-22-19/h1-10,13H,11-12,14H2
InChIKeyNRYBUMLZGALPJN-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.18
Rot. Bonds3

About 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183072) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183072
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccccc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C20H17N3O2/c24-20-17-13-16(15-5-2-1-3-6-15)7-8-18(17)25-12-11-23(20)14-19-21-9-4-10-22-19/h1-10,13H,11-12,14H2
InChIKeyNRYBUMLZGALPJN-UHFFFAOYSA-N
XLogP3.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-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

Eleclazine
CID 71183216
Sun 8399
CID 131339
(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
(4-Butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2094435
[4-(4-Methoxyphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950864
3-Chloro-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18327916
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
3-chloro-4-[4-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
CID 45263277
(S)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(S)-N-(4-aminobutyl)-N-(2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886248

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183072) is 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccccc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is NRYBUMLZGALPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-20-17-13-16(15-5-2-1-3-6-15)7-8-18(17)25-12-11-23(20)14-19-21-9-4-10-22-19/h1-10,13H,11-12,14H2.
What are the key properties of 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 331.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).