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

C16H21F2N3O2 — CID 66547142

IUPAC(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCOC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C16H21F2N3O2/c1-16(14(18)8-23-9-15(19)21-16)12-6-10(2-3-13(12)17)20-11-4-5-22-7-11/h2-3,6,11,14,20H,4-5,7-9H2,1H3,(H2,19,21)/t11?,14-,16+/m0/s1
InChIKeyUPNYTQSKKDHJPL-TWZNPMNKSA-N
MW325.36 g/mol
LogP1.97
Rot. Bonds3

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

(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 66547142) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-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-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID66547142
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(NC3CCOC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C16H21F2N3O2/c1-16(14(18)8-23-9-15(19)21-16)12-6-10(2-3-13(12)17)20-11-4-5-22-7-11/h2-3,6,11,14,20H,4-5,7-9H2,1H3,(H2,19,21)/t11?,14-,16+/m0/s1
InChIKeyUPNYTQSKKDHJPL-TWZNPMNKSA-N
XLogP1.97
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-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-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 66547142) is (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-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-(oxolan-3-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-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@]1(c2cc(NC3CCOC3)ccc2F)N=C(N)COC[C@@H]1F.
What is the InChIKey of (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is UPNYTQSKKDHJPL-TWZNPMNKSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-16(14(18)8-23-9-15(19)21-16)12-6-10(2-3-13(12)17)20-11-4-5-22-7-11/h2-3,6,11,14,20H,4-5,7-9H2,1H3,(H2,19,21)/t11?,14-,16+/m0/s1.
What are the key properties of (5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5R,6R)-6-fluoro-5-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 325.36 g/mol, XLogP of 1.97, 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-(oxolan-3-ylamino)phenyl]-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).