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

C12H14FN3O3 — CID 58563150

IUPAC(5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCOCC(N)=N1
InChIInChI=1S/C12H14FN3O3/c1-12(4-5-19-7-11(14)15-12)9-6-8(16(17)18)2-3-10(9)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15)/t12-/m0/s1
InChIKeyCLEWZCAODURPCT-LBPRGKRZSA-N
MW267.26 g/mol
LogP1.73
Rot. Bonds2

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

(5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 58563150) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is (5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID58563150
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name(5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCOCC(N)=N1
InChIInChI=1S/C12H14FN3O3/c1-12(4-5-19-7-11(14)15-12)9-6-8(16(17)18)2-3-10(9)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15)/t12-/m0/s1
InChIKeyCLEWZCAODURPCT-LBPRGKRZSA-N
XLogP1.73
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.73
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-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 58563150) is (5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5S)-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)CCOCC(N)=N1.
What is the InChIKey of (5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is CLEWZCAODURPCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-12(4-5-19-7-11(14)15-12)9-6-8(16(17)18)2-3-10(9)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15)/t12-/m0/s1.
What are the key properties of (5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 267.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).