2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone

C25H25F2N5O5 — CID 160521999

IUPAC2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
SMILESCc1noc(C)c1[C@@H]1OC[C@H]2OC(N)=N[C@](C)(c3cc(CC(=O)c4cnc(OCF)cn4)ccc3F)[C@H]21
InChIInChI=1S/C25H25F2N5O5/c1-12-21(13(2)37-32-12)23-22-19(10-34-23)36-24(28)31-25(22,3)15-6-14(4-5-16(15)27)7-18(33)17-8-30-20(9-29-17)35-11-26/h4-6,8-9,19,22-23H,7,10-11H2,1-3H3,(H2,28,31)/t19-,22-,23+,25-/m1/s1
InChIKeyQUJYIQMGNMPCGP-CDLYNWKESA-N
MW513.50 g/mol
LogP3.27
Rot. Bonds7

About 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone

2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (PubChem CID 160521999) has the molecular formula C25H25F2N5O5 and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
PubChem CID160521999
Molecular FormulaC25H25F2N5O5
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
SMILESCc1noc(C)c1[C@@H]1OC[C@H]2OC(N)=N[C@](C)(c3cc(CC(=O)c4cnc(OCF)cn4)ccc3F)[C@H]21
InChIInChI=1S/C25H25F2N5O5/c1-12-21(13(2)37-32-12)23-22-19(10-34-23)36-24(28)31-25(22,3)15-6-14(4-5-16(15)27)7-18(33)17-8-30-20(9-29-17)35-11-26/h4-6,8-9,19,22-23H,7,10-11H2,1-3H3,(H2,28,31)/t19-,22-,23+,25-/m1/s1
InChIKeyQUJYIQMGNMPCGP-CDLYNWKESA-N
XLogP3.27
TPSA134.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(4S,4aS,8aR)-2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 160510037
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-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)pyrazin-2-yl]ethanone
CID 147940142
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 159205323
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-enoxypyrazin-2-yl)ethanone
CID 160556849
N-[3-[(4S,4aS,5S,7aS)-2-amino-5-ethyl-4-(fluoromethyl)-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 170720192
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 160515281
2-[3-[(4R,5R,6S)-2-amino-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 162149917
2-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 157322608

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (CID 160521999) is 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is Cc1noc(C)c1[C@@H]1OC[C@H]2OC(N)=N[C@](C)(c3cc(CC(=O)c4cnc(OCF)cn4)ccc3F)[C@H]21.
What is the InChIKey of 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The InChIKey is QUJYIQMGNMPCGP-CDLYNWKESA-N. The full InChI is InChI=1S/C25H25F2N5O5/c1-12-21(13(2)37-32-12)23-22-19(10-34-23)36-24(28)31-25(22,3)15-6-14(4-5-16(15)27)7-18(33)17-8-30-20(9-29-17)35-11-26/h4-6,8-9,19,22-23H,7,10-11H2,1-3H3,(H2,28,31)/t19-,22-,23+,25-/m1/s1.
What are the key properties of 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone has a molecular weight of 513.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 160521999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).