7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

C17H17ClN2O2 — CID 28815928

IUPAC7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H17ClN2O2/c1-17(2)16(21)20(10-11-3-5-12(18)6-4-11)14-8-7-13(19)9-15(14)22-17/h3-9H,10,19H2,1-2H3
InChIKeyZGYYCEBQAAIEOQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.63
Rot. Bonds2

About 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 28815928) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID28815928
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H17ClN2O2/c1-17(2)16(21)20(10-11-3-5-12(18)6-4-11)14-8-7-13(19)9-15(14)22-17/h3-9H,10,19H2,1-2H3
InChIKeyZGYYCEBQAAIEOQ-UHFFFAOYSA-N
XLogP3.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 28815928) is 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2cc(N)ccc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is ZGYYCEBQAAIEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-17(2)16(21)20(10-11-3-5-12(18)6-4-11)14-8-7-13(19)9-15(14)22-17/h3-9H,10,19H2,1-2H3.
What are the key properties of 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 316.79 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28815928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).