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

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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).