(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

C19H19ClF3N3O — CID 66558613

IUPAC(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C19H19ClF3N3O/c1-17(2)19(22,23)18(3,26-16(24)10-27-17)14-7-11(4-5-15(14)21)12-6-13(20)9-25-8-12/h4-9H,10H2,1-3H3,(H2,24,26)/t18-/m1/s1
InChIKeyBGBBXEINLNOWSW-GOSISDBHSA-N
MW397.83 g/mol
LogP4.56
Rot. Bonds2

About (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66558613) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66558613
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F
InChIInChI=1S/C19H19ClF3N3O/c1-17(2)19(22,23)18(3,26-16(24)10-27-17)14-7-11(4-5-15(14)21)12-6-13(20)9-25-8-12/h4-9H,10H2,1-3H3,(H2,24,26)/t18-/m1/s1
InChIKeyBGBBXEINLNOWSW-GOSISDBHSA-N
XLogP4.56
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66558613) is (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is BGBBXEINLNOWSW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c1-17(2)19(22,23)18(3,26-16(24)10-27-17)14-7-11(4-5-15(14)21)12-6-13(20)9-25-8-12/h4-9H,10H2,1-3H3,(H2,24,26)/t18-/m1/s1.
What are the key properties of (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 397.83 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66558613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).