2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one

C17H16FNO2 — CID 4278808

IUPAC2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H16FNO2/c1-2-15-17(20)19(11-12-7-9-13(18)10-8-12)14-5-3-4-6-16(14)21-15/h3-10,15H,2,11H2,1H3
InChIKeyNADVCPVLZZBTNJ-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.53
Rot. Bonds3

About 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one

2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 4278808) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID4278808
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H16FNO2/c1-2-15-17(20)19(11-12-7-9-13(18)10-8-12)14-5-3-4-6-16(14)21-15/h3-10,15H,2,11H2,1H3
InChIKeyNADVCPVLZZBTNJ-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4-[(2-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278813
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360
(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 93052119
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
N-cyclopropyl-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3155025
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one (CID 4278808) is 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one is CCC1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is NADVCPVLZZBTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-15-17(20)19(11-12-7-9-13(18)10-8-12)14-5-3-4-6-16(14)21-15/h3-10,15H,2,11H2,1H3.
What are the key properties of 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 285.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 4278808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).