1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone

C17H16FNO3 — CID 110714305

IUPAC1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCOc3ccc(F)cc32)c1
InChIInChI=1S/C17H16FNO3/c1-21-14-4-2-3-12(9-14)10-17(20)19-7-8-22-16-6-5-13(18)11-15(16)19/h2-6,9,11H,7-8,10H2,1H3
InChIKeyWLNMBZUGDXAPFN-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.80
Rot. Bonds3

About 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone (PubChem CID 110714305) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
PubChem CID110714305
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCOc3ccc(F)cc32)c1
InChIInChI=1S/C17H16FNO3/c1-21-14-4-2-3-12(9-14)10-17(20)19-7-8-22-16-6-5-13(18)11-15(16)19/h2-6,9,11H,7-8,10H2,1H3
InChIKeyWLNMBZUGDXAPFN-UHFFFAOYSA-N
XLogP2.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
CID 110714309
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 122143075
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110709443
N-[2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]benzamide
CID 110742366

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone (CID 110714305) is 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCOc3ccc(F)cc32)c1.
What is the InChIKey of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone?
The InChIKey is WLNMBZUGDXAPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-21-14-4-2-3-12(9-14)10-17(20)19-7-8-22-16-6-5-13(18)11-15(16)19/h2-6,9,11H,7-8,10H2,1H3.
What are the key properties of 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone?
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone has a molecular weight of 301.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 110714305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).