4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one

C19H17F3N2O3 — CID 58118816

IUPAC4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one
SMILESNC1=N[C@@](c2cc(CC(=O)C3=CCC(=O)C=C3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C19H17F3N2O3/c20-15-6-1-11(8-16(26)12-2-4-13(25)5-3-12)7-14(15)19(18(21)22)10-27-9-17(23)24-19/h1-4,6-7,18H,5,8-10H2,(H2,23,24)/t19-/m0/s1
InChIKeyFETVZPHEPZTJSW-IBGZPJMESA-N
MW378.35 g/mol
LogP2.24
Rot. Bonds5

About 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one

4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one (PubChem CID 58118816) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one
PubChem CID58118816
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one
SMILESNC1=N[C@@](c2cc(CC(=O)C3=CCC(=O)C=C3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C19H17F3N2O3/c20-15-6-1-11(8-16(26)12-2-4-13(25)5-3-12)7-14(15)19(18(21)22)10-27-9-17(23)24-19/h1-4,6-7,18H,5,8-10H2,(H2,23,24)/t19-/m0/s1
InChIKeyFETVZPHEPZTJSW-IBGZPJMESA-N
XLogP2.24
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161202676
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
CID 58118847
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)ethanone
CID 58155324
3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide
CID 67979202
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 58563093
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one (CID 58118816) is 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one is NC1=N[C@@](c2cc(CC(=O)C3=CCC(=O)C=C3)ccc2F)(C(F)F)COC1.
What is the InChIKey of 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one?
The InChIKey is FETVZPHEPZTJSW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-15-6-1-11(8-16(26)12-2-4-13(25)5-3-12)7-14(15)19(18(21)22)10-27-9-17(23)24-19/h1-4,6-7,18H,5,8-10H2,(H2,23,24)/t19-/m0/s1.
What are the key properties of 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one?
4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one has a molecular weight of 378.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 58118816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).