N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C18H16FN3O3 — CID 71832187

IUPACN-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NN=Cc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C18H16FN3O3/c1-18(2)17(24)21-14-9-12(5-8-15(14)25-18)16(23)22-20-10-11-3-6-13(19)7-4-11/h3-10H,1-2H3,(H,21,24)(H,22,23)
InChIKeyOTJFSWTYMWXQSZ-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.70
Rot. Bonds3

About N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 71832187) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID71832187
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NN=Cc3ccc(F)cc3)cc2NC1=O
InChIInChI=1S/C18H16FN3O3/c1-18(2)17(24)21-14-9-12(5-8-15(14)25-18)16(23)22-20-10-11-3-6-13(19)7-4-11/h3-10H,1-2H3,(H,21,24)(H,22,23)
InChIKeyOTJFSWTYMWXQSZ-UHFFFAOYSA-N
XLogP2.70
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 71832192
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
3-bromo-N-[(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 922091
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
3-acetamido-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771273
4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]benzoate
CID 2403681
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-fluorobenzamide
CID 9016709

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 71832187) is N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CC1(C)Oc2ccc(C(=O)NN=Cc3ccc(F)cc3)cc2NC1=O.
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is OTJFSWTYMWXQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-18(2)17(24)21-14-9-12(5-8-15(14)25-18)16(23)22-20-10-11-3-6-13(19)7-4-11/h3-10H,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 341.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 71832187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).