(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

C17H23F2N3O2 — CID 66547316

IUPAC(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCOCC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C17H23F2N3O2/c1-17(15(19)9-24-10-16(20)22-17)13-8-12(2-3-14(13)18)21-11-4-6-23-7-5-11/h2-3,8,11,15,21H,4-7,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1
InChIKeyAOUYERQDQWXFRI-DOTOQJQBSA-N
MW339.39 g/mol
LogP2.36
Rot. Bonds3

About (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 66547316) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID66547316
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCOCC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C17H23F2N3O2/c1-17(15(19)9-24-10-16(20)22-17)13-8-12(2-3-14(13)18)21-11-4-6-23-7-5-11/h2-3,8,11,15,21H,4-7,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1
InChIKeyAOUYERQDQWXFRI-DOTOQJQBSA-N
XLogP2.36
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoroanilino]cyclopentan-1-ol
CID 57519956
(5R)-5-[2-fluoro-5-(2,2,2-trifluoroethylamino)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57519960
(5R)-5-[2-fluoro-5-(3-methylsulfanylpropylamino)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57520042
(5R)-5-[2-fluoro-5-(3-methylbutylamino)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57520044
(5R)-5-[5-(2,2-difluoroethylamino)-2-fluorophenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57520048
(R)-5-(5-Butylamino-2-fluoro-phenyl)-5-methyl-5,6-dihydro-2H-[1,4]oxazin-3-ylamine
CID 57520129
(5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57520131
(5R)-5-[5-(cyclobutylamino)-2-fluorophenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57520133
(5R)-5-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57520135
(5R,6R)-6-Fluoro-5-[2-fluoro-5-(tetrahydro-furan-3-ylamino)-phenyl]-5-methyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 66547142
(5R,6R)-6-Fluoro-5-[2-fluoro-5-(tetrahydro-pyran-3-ylamino)-phenyl]-5-methyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 66547315
4-[3-((R)-3-Amino-6,6-difluoro-5-methyl-2,5,6,7-tetrahydro-[1,4]oxazepin-5-yl)-4-fluoro-phenylamino]-benzonitrile
CID 66547320

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 66547316) is (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@]1(c2cc(NC3CCOCC3)ccc2F)N=C(N)COC[C@@H]1F.
What is the InChIKey of (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is AOUYERQDQWXFRI-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-17(15(19)9-24-10-16(20)22-17)13-8-12(2-3-14(13)18)21-11-4-6-23-7-5-11/h2-3,8,11,15,21H,4-7,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1.
What are the key properties of (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 339.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxan-4-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).