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

C12H16FN3O — CID 58563031

IUPAC(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CCOCC(N)=N1
InChIInChI=1S/C12H16FN3O/c1-12(4-5-17-7-11(15)16-12)9-6-8(14)2-3-10(9)13/h2-3,6H,4-5,7,14H2,1H3,(H2,15,16)/t12-/m0/s1
InChIKeyFIBXLVVELREGGW-LBPRGKRZSA-N
MW237.28 g/mol
LogP1.40
Rot. Bonds1

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

(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 58563031) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID58563031
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CCOCC(N)=N1
InChIInChI=1S/C12H16FN3O/c1-12(4-5-17-7-11(15)16-12)9-6-8(14)2-3-10(9)13/h2-3,6H,4-5,7,14H2,1H3,(H2,15,16)/t12-/m0/s1
InChIKeyFIBXLVVELREGGW-LBPRGKRZSA-N
XLogP1.40
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 58563031) is (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@@]1(c2cc(N)ccc2F)CCOCC(N)=N1.
What is the InChIKey of (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is FIBXLVVELREGGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-12(4-5-17-7-11(15)16-12)9-6-8(14)2-3-10(9)13/h2-3,6H,4-5,7,14H2,1H3,(H2,15,16)/t12-/m0/s1.
What are the key properties of (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 237.28 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).