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

C19H18ClF4N3O — CID 66558783

IUPAC(5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)c(F)cc2F)C1(F)F
InChIInChI=1S/C19H18ClF4N3O/c1-17(2)19(23,24)18(3,27-16(25)9-28-17)13-5-12(14(21)6-15(13)22)10-4-11(20)8-26-7-10/h4-8H,9H2,1-3H3,(H2,25,27)/t18-/m1/s1
InChIKeyWMQUGGOUDCCEAG-GOSISDBHSA-N
MW415.82 g/mol
LogP4.70
Rot. Bonds2

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

(5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66558783) has the molecular formula C19H18ClF4N3O and a molecular weight of 415.82 g/mol. Its IUPAC name is (5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66558783
Molecular FormulaC19H18ClF4N3O
Molecular Weight415.82 g/mol
Exact Mass415.11
IUPAC Name(5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cncc(Cl)c3)c(F)cc2F)C1(F)F
InChIInChI=1S/C19H18ClF4N3O/c1-17(2)19(23,24)18(3,27-16(25)9-28-17)13-5-12(14(21)6-15(13)22)10-4-11(20)8-26-7-10/h4-8H,9H2,1-3H3,(H2,25,27)/t18-/m1/s1
InChIKeyWMQUGGOUDCCEAG-GOSISDBHSA-N
XLogP4.70
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66558783) is (5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-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)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-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)c(F)cc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is WMQUGGOUDCCEAG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18ClF4N3O/c1-17(2)19(23,24)18(3,27-16(25)9-28-17)13-5-12(14(21)6-15(13)22)10-4-11(20)8-26-7-10/h4-8H,9H2,1-3H3,(H2,25,27)/t18-/m1/s1.
What are the key properties of (5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-(5-chloro-3-pyridinyl)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 415.82 g/mol, XLogP of 4.70, 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)-2,4-difluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66558783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).