2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone

C21H20FN3O3 — CID 161385832

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)OC4=C3COC4)c2)nc1
InChIInChI=1S/C21H20FN3O3/c1-12-3-6-17(24-9-12)18(26)8-13-4-5-16(22)14(7-13)21(2)15-10-27-11-19(15)28-20(23)25-21/h3-7,9H,8,10-11H2,1-2H3,(H2,23,25)/t21-/m1/s1
InChIKeyVSIGUTSMNDZDRS-OAQYLSRUSA-N
MW381.41 g/mol
LogP2.80
Rot. Bonds4

About 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone

2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone (PubChem CID 161385832) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
PubChem CID161385832
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)OC4=C3COC4)c2)nc1
InChIInChI=1S/C21H20FN3O3/c1-12-3-6-17(24-9-12)18(26)8-13-4-5-16(22)14(7-13)21(2)15-10-27-11-19(15)28-20(23)25-21/h3-7,9H,8,10-11H2,1-2H3,(H2,23,25)/t21-/m1/s1
InChIKeyVSIGUTSMNDZDRS-OAQYLSRUSA-N
XLogP2.80
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209372
6-[2-[3-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209373
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 153200847
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
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158401285
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
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
2-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158480383

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone (CID 161385832) is 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone is Cc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)OC4=C3COC4)c2)nc1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
The InChIKey is VSIGUTSMNDZDRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-12-3-6-17(24-9-12)18(26)8-13-4-5-16(22)14(7-13)21(2)15-10-27-11-19(15)28-20(23)25-21/h3-7,9H,8,10-11H2,1-2H3,(H2,23,25)/t21-/m1/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone has a molecular weight of 381.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 161385832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).