N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C18H16FN3O6 — CID 60520576

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOc1ccc(CN(C)C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1F
InChIInChI=1S/C18H16FN3O6/c1-20(9-11-3-6-15(27-2)13(19)7-11)17(23)10-21-14-5-4-12(22(25)26)8-16(14)28-18(21)24/h3-8H,9-10H2,1-2H3
InChIKeyJFZWHFMTOSRBLY-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.31
Rot. Bonds6

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 60520576) has the molecular formula C18H16FN3O6 and a molecular weight of 389.34 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID60520576
Molecular FormulaC18H16FN3O6
Molecular Weight389.34 g/mol
Exact Mass389.10
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOc1ccc(CN(C)C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1F
InChIInChI=1S/C18H16FN3O6/c1-20(9-11-3-6-15(27-2)13(19)7-11)17(23)10-21-14-5-4-12(22(25)26)8-16(14)28-18(21)24/h3-8H,9-10H2,1-2H3
InChIKeyJFZWHFMTOSRBLY-UHFFFAOYSA-N
XLogP2.31
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[(4-prop-2-enoxyphenyl)methyl]acetamide
CID 9428730
(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 39968781
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364460
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 112817496
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134052813
N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55366693
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 17439958
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 18115832
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 60520576) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is COc1ccc(CN(C)C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is JFZWHFMTOSRBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O6/c1-20(9-11-3-6-15(27-2)13(19)7-11)17(23)10-21-14-5-4-12(22(25)26)8-16(14)28-18(21)24/h3-8H,9-10H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 389.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 60520576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).