7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde

C18H19FN2O3 — CID 174562266

IUPAC7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde
SMILESCC1(C)Oc2cc(N)cc(CO)c2N(c2ccc(F)cc2)C1C=O
InChIInChI=1S/C18H19FN2O3/c1-18(2)16(10-23)21(14-5-3-12(19)4-6-14)17-11(9-22)7-13(20)8-15(17)24-18/h3-8,10,16,22H,9,20H2,1-2H3
InChIKeyAJAIHJXYXFKFNW-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.78
Rot. Bonds3

About 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde

7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174562266) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde
PubChem CID174562266
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde
SMILESCC1(C)Oc2cc(N)cc(CO)c2N(c2ccc(F)cc2)C1C=O
InChIInChI=1S/C18H19FN2O3/c1-18(2)16(10-23)21(14-5-3-12(19)4-6-14)17-11(9-22)7-13(20)8-15(17)24-18/h3-8,10,16,22H,9,20H2,1-2H3
InChIKeyAJAIHJXYXFKFNW-UHFFFAOYSA-N
XLogP2.78
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methanesulfonamide
CID 66789376
7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
CID 66790065
4-(4-fluorophenyl)-2,2,5-trimethyl-3H-1,4-benzoxazin-7-amine
CID 66790154
7-Amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 66790752
7-amino-5-(1-ethoxyvinyl)-4-(4-fluorophenyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
CID 66791179
7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-2H-1,4-benzoxazin-3(4H)-one
CID 67340992
[4-(4-fluorophenyl)-2,2-dimethyl-7-nitro-3H-1,4-benzoxazin-5-yl]methanol
CID 123942171
[7-amino-4-(4-fluorophenyl)-2,2-dimethyl-3H-1,4-benzoxazin-5-yl]methanol
CID 141180817
4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine
CID 141180824
8-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167299825
7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one
CID 167300322
N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 168967049

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde (CID 174562266) is 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde is CC1(C)Oc2cc(N)cc(CO)c2N(c2ccc(F)cc2)C1C=O.
What is the InChIKey of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is AJAIHJXYXFKFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-18(2)16(10-23)21(14-5-3-12(19)4-6-14)17-11(9-22)7-13(20)8-15(17)24-18/h3-8,10,16,22H,9,20H2,1-2H3.
What are the key properties of 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde?
7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 330.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174562266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).