7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one

C16H15ClN2O2 — CID 42801462

IUPAC7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESNc1ccc2c(c1)CN(Cc1ccccc1Cl)C(=O)CO2
InChIInChI=1S/C16H15ClN2O2/c17-14-4-2-1-3-11(14)8-19-9-12-7-13(18)5-6-15(12)21-10-16(19)20/h1-7H,8-10,18H2
InChIKeyYVQBURCDWNKENJ-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.84
Rot. Bonds2

About 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one

7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one (PubChem CID 42801462) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one
PubChem CID42801462
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESNc1ccc2c(c1)CN(Cc1ccccc1Cl)C(=O)CO2
InChIInChI=1S/C16H15ClN2O2/c17-14-4-2-1-3-11(14)8-19-9-12-7-13(18)5-6-15(12)21-10-16(19)20/h1-7H,8-10,18H2
InChIKeyYVQBURCDWNKENJ-UHFFFAOYSA-N
XLogP2.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-(2-phenylethyl)-5H-1,4-benzoxazepin-3-one
CID 42801458
4-benzyl-5H-1,4-benzoxazepin-3-one
CID 22665722
7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
CID 53152570
7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 107306378
4-[(4-amino-2-chlorophenyl)methyl]morpholin-3-one
CID 79469209
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79785245
4-[(2-chlorophenyl)methyl]-7-hydroxy-1,4-benzoxazin-3-one
CID 82063570
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-4-chlorobenzamide
CID 42801687
4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one
CID 53152521
N-(4-benzyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801683
7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
CID 53152552

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one (CID 42801462) is 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one is Nc1ccc2c(c1)CN(Cc1ccccc1Cl)C(=O)CO2.
What is the InChIKey of 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is YVQBURCDWNKENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-14-4-2-1-3-11(14)8-19-9-12-7-13(18)5-6-15(12)21-10-16(19)20/h1-7H,8-10,18H2.
What are the key properties of 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one?
7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 302.76 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(2-chlorophenyl)methyl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 42801462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).