(5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

C12H13F2N3O3 — CID 58562961

IUPAC(5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C12H13F2N3O3/c1-12(10(14)5-20-6-11(15)16-12)8-4-7(17(18)19)2-3-9(8)13/h2-4,10H,5-6H2,1H3,(H2,15,16)/t10-,12+/m0/s1
InChIKeyBETXLESCDNPVEH-CMPLNLGQSA-N
MW285.25 g/mol
LogP1.67
Rot. Bonds2

About (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

(5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 58562961) has the molecular formula C12H13F2N3O3 and a molecular weight of 285.25 g/mol. Its IUPAC name is (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID58562961
Molecular FormulaC12H13F2N3O3
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name(5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C12H13F2N3O3/c1-12(10(14)5-20-6-11(15)16-12)8-4-7(17(18)19)2-3-9(8)13/h2-4,10H,5-6H2,1H3,(H2,15,16)/t10-,12+/m0/s1
InChIKeyBETXLESCDNPVEH-CMPLNLGQSA-N
XLogP1.67
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 122196030
(2R,5R)-5-(2-Fluoro-5-nitrophenyl)-2,5-dimethyl-2-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 66665319
(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 118441050
5-(3-Aminophenyl)-6-fluoro-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57495977
(RS)-5-(5-amino-2-fluoro-phenyl)-5-methyl-5,6-dihydro-2H-[1,4]oxazin-3-ylamine
CID 58155285
(R)-5-(5-amino-2-fluorophenyl)-5-methyl-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 58155291
(4R)-4-(2,3-difluoro-5-nitrophenyl)-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
CID 58304184
(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-amine
CID 58304190
(S)-8-(2-fluoro-5-nitro-phenyl)-8-methyl-5-oxa-7-aza-spiro[2.5]oct-6-en-6-ylamine
CID 58304318
(3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine
CID 58562925
(5R,6R)-5-(5-amino-2-fluoro-phenyl)-6-fluoro-5-methyl-2,5,6,7-tetrahydro-1,4-oxazepin-3-ylamine
CID 58562930
(2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine
CID 58562958

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 58562961) is (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)COC[C@@H]1F.
What is the InChIKey of (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is BETXLESCDNPVEH-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H13F2N3O3/c1-12(10(14)5-20-6-11(15)16-12)8-4-7(17(18)19)2-3-9(8)13/h2-4,10H,5-6H2,1H3,(H2,15,16)/t10-,12+/m0/s1.
What are the key properties of (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 285.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-fluoro-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 58562961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).