7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one

C17H18N2O2 — CID 42801458

IUPAC7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one
SMILESNc1ccc2c(c1)CN(CCc1ccccc1)C(=O)CO2
InChIInChI=1S/C17H18N2O2/c18-15-6-7-16-14(10-15)11-19(17(20)12-21-16)9-8-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,18H2
InChIKeyKLWBSXNIZPAIKM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.23
Rot. Bonds3

About 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one

7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 42801458) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one
PubChem CID42801458
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one
SMILESNc1ccc2c(c1)CN(CCc1ccccc1)C(=O)CO2
InChIInChI=1S/C17H18N2O2/c18-15-6-7-16-14(10-15)11-19(17(20)12-21-16)9-8-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,18H2
InChIKeyKLWBSXNIZPAIKM-UHFFFAOYSA-N
XLogP2.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one (CID 42801458) is 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one is Nc1ccc2c(c1)CN(CCc1ccccc1)C(=O)CO2.
What is the InChIKey of 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is KLWBSXNIZPAIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-15-6-7-16-14(10-15)11-19(17(20)12-21-16)9-8-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12,18H2.
What are the key properties of 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one?
7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 42801458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).