N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide

C26H25FN2O4 — CID 122470573

IUPACN-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccccc2F)cc1
InChIInChI=1S/C26H25FN2O4/c1-18-8-11-21(12-9-18)32-14-4-7-25(30)28-20-10-13-23-24(15-20)33-17-26(31)29(23)16-19-5-2-3-6-22(19)27/h2-3,5-6,8-13,15H,4,7,14,16-17H2,1H3,(H,28,30)
InChIKeyHLZBLRBARMDWDW-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.86
Rot. Bonds8

About N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide

N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide (PubChem CID 122470573) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide
PubChem CID122470573
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC NameN-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccccc2F)cc1
InChIInChI=1S/C26H25FN2O4/c1-18-8-11-21(12-9-18)32-14-4-7-25(30)28-20-10-13-23-24(15-20)33-17-26(31)29(23)16-19-5-2-3-6-22(19)27/h2-3,5-6,8-13,15H,4,7,14,16-17H2,1H3,(H,28,30)
InChIKeyHLZBLRBARMDWDW-UHFFFAOYSA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide (CID 122470573) is N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccccc2F)cc1.
What is the InChIKey of N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide?
The InChIKey is HLZBLRBARMDWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-18-8-11-21(12-9-18)32-14-4-7-25(30)28-20-10-13-23-24(15-20)33-17-26(31)29(23)16-19-5-2-3-6-22(19)27/h2-3,5-6,8-13,15H,4,7,14,16-17H2,1H3,(H,28,30).
What are the key properties of N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide?
N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide has a molecular weight of 448.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 122470573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).