2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone

C20H23F2N3O2 — CID 58563113

IUPAC2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
SMILESCC1=CCN=C1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)COCC2(C)F)c1
InChIInChI=1S/C20H23F2N3O2/c1-12-6-7-24-18(12)16(26)9-13-4-5-15(21)14(8-13)20(3)19(2,22)11-27-10-17(23)25-20/h4-6,8H,7,9-11H2,1-3H3,(H2,23,25)/t19?,20-/m1/s1
InChIKeyATVHVMONDPTELL-GFOWMXPYSA-N
MW375.42 g/mol
LogP2.67
Rot. Bonds4

About 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone

2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone (PubChem CID 58563113) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
PubChem CID58563113
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
SMILESCC1=CCN=C1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)COCC2(C)F)c1
InChIInChI=1S/C20H23F2N3O2/c1-12-6-7-24-18(12)16(26)9-13-4-5-15(21)14(8-13)20(3)19(2,22)11-27-10-17(23)25-20/h4-6,8H,7,9-11H2,1-3H3,(H2,23,25)/t19?,20-/m1/s1
InChIKeyATVHVMONDPTELL-GFOWMXPYSA-N
XLogP2.67
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone with MolForge

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Related Compounds

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
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]propan-2-one
CID 58155188
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58155189
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(oxolan-3-yl)ethanone
CID 58155202
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one
CID 58155218
3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one
CID 58155219
2-[3-(5-Amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(1-methylcyclopropyl)ethanone
CID 58155221
2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(1-methylcyclopropyl)ethanone
CID 58155225
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluorobutan-2-one
CID 58155232
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,4,4,4-tetrafluorobutan-2-one
CID 58155235
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one
CID 58155242
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone?
The IUPAC name of 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone (CID 58563113) is 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone.
What is the SMILES notation for 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone?
The canonical SMILES for 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone is CC1=CCN=C1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)COCC2(C)F)c1.
What is the InChIKey of 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone?
The InChIKey is ATVHVMONDPTELL-GFOWMXPYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-12-6-7-24-18(12)16(26)9-13-4-5-15(21)14(8-13)20(3)19(2,22)11-27-10-17(23)25-20/h4-6,8H,7,9-11H2,1-3H3,(H2,23,25)/t19?,20-/m1/s1.
What are the key properties of 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone?
2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone has a molecular weight of 375.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone is sourced from PubChem (CID 58563113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).