7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one

C18H19FN2O2 — CID 52983650

IUPAC7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cc(N)ccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H19FN2O2/c1-11(2)17-18(22)21(10-12-3-5-13(19)6-4-12)15-8-7-14(20)9-16(15)23-17/h3-9,11,17H,10,20H2,1-2H3
InChIKeyMCXDFNOPRFXFKL-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.36
Rot. Bonds3

About 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one

7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 52983650) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID52983650
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2cc(N)ccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H19FN2O2/c1-11(2)17-18(22)21(10-12-3-5-13(19)6-4-12)15-8-7-14(20)9-16(15)23-17/h3-9,11,17H,10,20H2,1-2H3
InChIKeyMCXDFNOPRFXFKL-UHFFFAOYSA-N
XLogP3.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.36
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-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one (CID 52983650) is 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one is CC(C)C1Oc2cc(N)ccc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is MCXDFNOPRFXFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-11(2)17-18(22)21(10-12-3-5-13(19)6-4-12)15-8-7-14(20)9-16(15)23-17/h3-9,11,17H,10,20H2,1-2H3.
What are the key properties of 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one?
7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 314.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 52983650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).