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

C21H25F2N3O2 — CID 58563034

IUPAC2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
SMILESCC[C@]1(c2cc(CC(=O)C3=NCC=C3C)ccc2F)N=C(N)COCC1(C)F
InChIInChI=1S/C21H25F2N3O2/c1-4-21(20(3,23)12-28-11-18(24)26-21)15-9-14(5-6-16(15)22)10-17(27)19-13(2)7-8-25-19/h5-7,9H,4,8,10-12H2,1-3H3,(H2,24,26)/t20?,21-/m1/s1
InChIKeyNNTCPHKJAAWRSK-BPGUCPLFSA-N
MW389.45 g/mol
LogP3.06
Rot. Bonds5

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

2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone (PubChem CID 58563034) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-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-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
PubChem CID58563034
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
SMILESCC[C@]1(c2cc(CC(=O)C3=NCC=C3C)ccc2F)N=C(N)COCC1(C)F
InChIInChI=1S/C21H25F2N3O2/c1-4-21(20(3,23)12-28-11-18(24)26-21)15-9-14(5-6-16(15)22)10-17(27)19-13(2)7-8-25-19/h5-7,9H,4,8,10-12H2,1-3H3,(H2,24,26)/t20?,21-/m1/s1
InChIKeyNNTCPHKJAAWRSK-BPGUCPLFSA-N
XLogP3.06
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-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-5-ethyl-6-fluoro-6-methyl-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-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone (CID 58563034) is 2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-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-5-ethyl-6-fluoro-6-methyl-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-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone is CC[C@]1(c2cc(CC(=O)C3=NCC=C3C)ccc2F)N=C(N)COCC1(C)F.
What is the InChIKey of 2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone?
The InChIKey is NNTCPHKJAAWRSK-BPGUCPLFSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-4-21(20(3,23)12-28-11-18(24)26-21)15-9-14(5-6-16(15)22)10-17(27)19-13(2)7-8-25-19/h5-7,9H,4,8,10-12H2,1-3H3,(H2,24,26)/t20?,21-/m1/s1.
What are the key properties of 2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone?
2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone has a molecular weight of 389.45 g/mol, XLogP of 3.06, 5 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-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone is sourced from PubChem (CID 58563034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).