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

C13H14F3N3O3 — CID 58563126

IUPAC(5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C13H14F3N3O3/c1-2-12(13(15,16)7-22-6-11(17)18-12)9-5-8(19(20)21)3-4-10(9)14/h3-5H,2,6-7H2,1H3,(H2,17,18)/t12-/m1/s1
InChIKeyUEPQKVMNXQMFGM-GFCCVEGCSA-N
MW317.27 g/mol
LogP2.36
Rot. Bonds3

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

(5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 58563126) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID58563126
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C13H14F3N3O3/c1-2-12(13(15,16)7-22-6-11(17)18-12)9-5-8(19(20)21)3-4-10(9)14/h3-5H,2,6-7H2,1H3,(H2,17,18)/t12-/m1/s1
InChIKeyUEPQKVMNXQMFGM-GFCCVEGCSA-N
XLogP2.36
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.36
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)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine (CID 58563126) is (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine is CC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is UEPQKVMNXQMFGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-2-12(13(15,16)7-22-6-11(17)18-12)9-5-8(19(20)21)3-4-10(9)14/h3-5H,2,6-7H2,1H3,(H2,17,18)/t12-/m1/s1.
What are the key properties of (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 317.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitrophenyl)-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).