N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C16H13IN2O3 — CID 18837568

IUPACN-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2ccccc21)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2O3/c17-11-5-7-12(8-6-11)18-15(20)9-19-10-16(21)22-14-4-2-1-3-13(14)19/h1-8H,9-10H2,(H,18,20)
InChIKeyTYHPSPXCVHXQGB-UHFFFAOYSA-N
MW408.20 g/mol
LogP2.66
Rot. Bonds3

About N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 18837568) has the molecular formula C16H13IN2O3 and a molecular weight of 408.20 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID18837568
Molecular FormulaC16H13IN2O3
Molecular Weight408.20 g/mol
Exact Mass408.00
IUPAC NameN-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2ccccc21)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2O3/c17-11-5-7-12(8-6-11)18-15(20)9-19-10-16(21)22-14-4-2-1-3-13(14)19/h1-8H,9-10H2,(H,18,20)
InChIKeyTYHPSPXCVHXQGB-UHFFFAOYSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837565
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
2-(2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 39058916
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058913
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
N-(3-chloro-4-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837562
2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39058832
N-(6-methoxy-3-pyridinyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 56762271
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981
N-(5-methyl-2-pyridinyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058986
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922
N-benzyl-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837645

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 18837568) is N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is O=C(CN1CC(=O)Oc2ccccc21)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is TYHPSPXCVHXQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O3/c17-11-5-7-12(8-6-11)18-15(20)9-19-10-16(21)22-14-4-2-1-3-13(14)19/h1-8H,9-10H2,(H,18,20).
What are the key properties of N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 408.20 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 18837568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).