[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C23H20FNO4 — CID 122143075

IUPAC[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)N(C(=O)c1cccc(COc3cccc(F)c3)c1)CCO2
InChIInChI=1S/C23H20FNO4/c1-27-19-8-9-22-21(14-19)25(10-11-28-22)23(26)17-5-2-4-16(12-17)15-29-20-7-3-6-18(24)13-20/h2-9,12-14H,10-11,15H2,1H3
InChIKeyQRFGCASACNTJOD-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.45
Rot. Bonds5

About [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 122143075) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID122143075
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)N(C(=O)c1cccc(COc3cccc(F)c3)c1)CCO2
InChIInChI=1S/C23H20FNO4/c1-27-19-8-9-22-21(14-19)25(10-11-28-22)23(26)17-5-2-4-16(12-17)15-29-20-7-3-6-18(24)13-20/h2-9,12-14H,10-11,15H2,1H3
InChIKeyQRFGCASACNTJOD-UHFFFAOYSA-N
XLogP4.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone with MolForge

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Related Compounds

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110714305
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
CID 110714309
[3-[(3-fluorophenoxy)methyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401906
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(3-fluorophenoxy)acetamide
CID 110715051
1-(3-fluorobenzoyl)-7-methoxy-2,3-dihydroquinolin-4-one
CID 110635602
[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone
CID 136530957
(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119365906
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124975618

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 122143075) is [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is COc1ccc2c(c1)N(C(=O)c1cccc(COc3cccc(F)c3)c1)CCO2.
What is the InChIKey of [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is QRFGCASACNTJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-27-19-8-9-22-21(14-19)25(10-11-28-22)23(26)17-5-2-4-16(12-17)15-29-20-7-3-6-18(24)13-20/h2-9,12-14H,10-11,15H2,1H3.
What are the key properties of [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 393.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 122143075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).