3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide

C17H15FN2O4 — CID 155143635

IUPAC3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
SMILESCN1CCOc2cc(NC(=O)c3cc(F)c(O)c(C=O)c3)ccc21
InChIInChI=1S/C17H15FN2O4/c1-20-4-5-24-15-8-12(2-3-14(15)20)19-17(23)10-6-11(9-21)16(22)13(18)7-10/h2-3,6-9,22H,4-5H2,1H3,(H,19,23)
InChIKeyZUAKHCVIPHFHKB-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.42
Rot. Bonds3

About 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide

3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide (PubChem CID 155143635) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
PubChem CID155143635
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
SMILESCN1CCOc2cc(NC(=O)c3cc(F)c(O)c(C=O)c3)ccc21
InChIInChI=1S/C17H15FN2O4/c1-20-4-5-24-15-8-12(2-3-14(15)20)19-17(23)10-6-11(9-21)16(22)13(18)7-10/h2-3,6-9,22H,4-5H2,1H3,(H,19,23)
InChIKeyZUAKHCVIPHFHKB-UHFFFAOYSA-N
XLogP2.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412576
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412575
3,4-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412589
3-fluoro-5-formyl-4-hydroxy-N-phenylbenzamide
CID 155143444
2-bromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412580
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
CID 110639695
4-(dimethylamino)-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110744732
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide
CID 155143292
3-fluoro-5-formyl-4-hydroxy-N-[4-[(3-methyl-2-methylidenecyclopentylidene)amino]phenyl]benzamide
CID 155155324
2,6-dibromo-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 167856806
2-chloro-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110639571

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
The IUPAC name of 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide (CID 155143635) is 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide.
What is the SMILES notation for 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
The canonical SMILES for 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide is CN1CCOc2cc(NC(=O)c3cc(F)c(O)c(C=O)c3)ccc21.
What is the InChIKey of 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
The InChIKey is ZUAKHCVIPHFHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c1-20-4-5-24-15-8-12(2-3-14(15)20)19-17(23)10-6-11(9-21)16(22)13(18)7-10/h2-3,6-9,22H,4-5H2,1H3,(H,19,23).
What are the key properties of 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide?
3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide has a molecular weight of 330.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide is sourced from PubChem (CID 155143635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).