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

C13H16FN3O3 — CID 58563090

IUPAC(5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESCC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCOCC(N)=N1
InChIInChI=1S/C13H16FN3O3/c1-2-13(5-6-20-8-12(15)16-13)10-7-9(17(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16)/t13-/m0/s1
InChIKeyAADMCWRZVOONOT-ZDUSSCGKSA-N
MW281.29 g/mol
LogP2.12
Rot. Bonds3

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

(5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 58563090) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID58563090
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESCC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCOCC(N)=N1
InChIInChI=1S/C13H16FN3O3/c1-2-13(5-6-20-8-12(15)16-13)10-7-9(17(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16)/t13-/m0/s1
InChIKeyAADMCWRZVOONOT-ZDUSSCGKSA-N
XLogP2.12
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.12
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'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 58563090) is (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine is CC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCOCC(N)=N1.
What is the InChIKey of (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is AADMCWRZVOONOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-2-13(5-6-20-8-12(15)16-13)10-7-9(17(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16)/t13-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 281.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).