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

C17H15FN2O3 — CID 3773633

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H15FN2O3/c1-17(15(21)19-10-11-6-8-12(18)9-7-11)16(22)20-13-4-2-3-5-14(13)23-17/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyICSPWGFTMSOLNN-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.23
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 3773633) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID3773633
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H15FN2O3/c1-17(15(21)19-10-11-6-8-12(18)9-7-11)16(22)20-13-4-2-3-5-14(13)23-17/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyICSPWGFTMSOLNN-UHFFFAOYSA-N
XLogP2.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 3773633) is N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)NCc2ccc(F)cc2)Oc2ccccc2NC1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is ICSPWGFTMSOLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-17(15(21)19-10-11-6-8-12(18)9-7-11)16(22)20-13-4-2-3-5-14(13)23-17/h2-9H,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 3773633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).