[7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol

C17H19FN2O2 — CID 141180817

IUPAC[7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol
SMILESCC1(C)CN(c2ccc(F)cc2)c2c(CO)cc(N)cc2O1
InChIInChI=1S/C17H19FN2O2/c1-17(2)10-20(14-5-3-12(18)4-6-14)16-11(9-21)7-13(19)8-15(16)22-17/h3-8,21H,9-10,19H2,1-2H3
InChIKeyKXATVUKEOLKFIJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.21
Rot. Bonds2

About [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol

[7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol (PubChem CID 141180817) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol.

Molecular Properties

Compound Name[7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol
PubChem CID141180817
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name[7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol
SMILESCC1(C)CN(c2ccc(F)cc2)c2c(CO)cc(N)cc2O1
InChIInChI=1S/C17H19FN2O2/c1-17(2)10-20(14-5-3-12(18)4-6-14)16-11(9-21)7-13(19)8-15(16)22-17/h3-8,21H,9-10,19H2,1-2H3
InChIKeyKXATVUKEOLKFIJ-UHFFFAOYSA-N
XLogP3.21
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol?
The IUPAC name of [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol (CID 141180817) is [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol.
What is the SMILES notation for [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol?
The canonical SMILES for [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol is CC1(C)CN(c2ccc(F)cc2)c2c(CO)cc(N)cc2O1.
What is the InChIKey of [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol?
The InChIKey is KXATVUKEOLKFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-17(2)10-20(14-5-3-12(18)4-6-14)16-11(9-21)7-13(19)8-15(16)22-17/h3-8,21H,9-10,19H2,1-2H3.
What are the key properties of [7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol?
[7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol has a molecular weight of 302.35 g/mol, XLogP of 3.21, 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)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol is sourced from PubChem (CID 141180817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).