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

C14H18FN3O3 — CID 58563011

IUPAC(5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine
SMILESCC1(C)OCC[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C1N
InChIInChI=1S/C14H18FN3O3/c1-13(2)12(16)17-14(3,6-7-21-13)10-8-9(18(19)20)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyUYRZGXVSIZBJLB-AWEZNQCLSA-N
MW295.31 g/mol
LogP2.51
Rot. Bonds2

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

(5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 58563011) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine
PubChem CID58563011
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine
SMILESCC1(C)OCC[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C1N
InChIInChI=1S/C14H18FN3O3/c1-13(2)12(16)17-14(3,6-7-21-13)10-8-9(18(19)20)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyUYRZGXVSIZBJLB-AWEZNQCLSA-N
XLogP2.51
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.51
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)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine (CID 58563011) is (5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine is CC1(C)OCC[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C1N.
What is the InChIKey of (5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is UYRZGXVSIZBJLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-13(2)12(16)17-14(3,6-7-21-13)10-8-9(18(19)20)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3,(H2,16,17)/t14-/m0/s1.
What are the key properties of (5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine?
(5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 295.31 g/mol, XLogP of 2.51, 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)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).