7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C17H17FN2O3 — CID 66790065

IUPAC7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)cc(CO)c2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H17FN2O3/c1-17(2)16(22)20(13-5-3-11(18)4-6-13)15-10(9-21)7-12(19)8-14(15)23-17/h3-8,21H,9,19H2,1-2H3
InChIKeyVSADXRVYTCFFCR-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.74
Rot. Bonds2

About 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one

7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 66790065) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID66790065
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)cc(CO)c2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H17FN2O3/c1-17(2)16(22)20(13-5-3-11(18)4-6-13)15-10(9-21)7-12(19)8-14(15)23-17/h3-8,21H,9,19H2,1-2H3
InChIKeyVSADXRVYTCFFCR-UHFFFAOYSA-N
XLogP2.74
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 66790065) is 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2cc(N)cc(CO)c2N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is VSADXRVYTCFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-17(2)16(22)20(13-5-3-11(18)4-6-13)15-10(9-21)7-12(19)8-14(15)23-17/h3-8,21H,9,19H2,1-2H3.
What are the key properties of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 316.33 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 66790065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).