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

C11H14FN3O — CID 163838579

IUPAC(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
SMILESNC1=N[C@H](c2cc(N)ccc2F)CCOC1
InChIInChI=1S/C11H14FN3O/c12-9-2-1-7(13)5-8(9)10-3-4-16-6-11(14)15-10/h1-2,5,10H,3-4,6,13H2,(H2,14,15)/t10-/m0/s1
InChIKeyOJYCCAKQMUHDKA-JTQLQIEISA-N
MW223.25 g/mol
LogP1.23
Rot. Bonds1

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

(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine (PubChem CID 163838579) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
PubChem CID163838579
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
SMILESNC1=N[C@H](c2cc(N)ccc2F)CCOC1
InChIInChI=1S/C11H14FN3O/c12-9-2-1-7(13)5-8(9)10-3-4-16-6-11(14)15-10/h1-2,5,10H,3-4,6,13H2,(H2,14,15)/t10-/m0/s1
InChIKeyOJYCCAKQMUHDKA-JTQLQIEISA-N
XLogP1.23
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[3-(2-amino-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
CID 139564204
5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 67979131
3-(5-amino-2-fluorophenyl)-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-5-amine;ethane;methoxymethane
CID 144606503
(3S)-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazin-5-amine
CID 130848036
2-fluoro-1-N-(oxolan-3-yl)benzene-1,4-diamine
CID 80716587
(4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine
CID 139564133
3-fluoro-4-(oxan-4-ylmethyl)aniline
CID 123894666
[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 63099389
N-[4-(5-bromo-2-fluorophenyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzamide
CID 144693149
N-(4-amino-2-fluorophenyl)oxane-4-sulfonamide
CID 62048974
5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 67608212
3-(5-amino-2-fluorophenyl)-1-oxo-6-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 126633995

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine?
The IUPAC name of (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine (CID 163838579) is (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine is NC1=N[C@H](c2cc(N)ccc2F)CCOC1.
What is the InChIKey of (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine?
The InChIKey is OJYCCAKQMUHDKA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14FN3O/c12-9-2-1-7(13)5-8(9)10-3-4-16-6-11(14)15-10/h1-2,5,10H,3-4,6,13H2,(H2,14,15)/t10-/m0/s1.
What are the key properties of (5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine?
(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine has a molecular weight of 223.25 g/mol, XLogP of 1.23, 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)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 163838579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).