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

C19H20ClF3N4O — CID 66547660

IUPAC(5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C1(F)F
InChIInChI=1S/C19H20ClF3N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)13-8-11(4-6-14(13)21)26-12-5-7-15(20)25-9-12/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
InChIKeyZHRCZUUYWIYZLZ-GOSISDBHSA-N
MW412.84 g/mol
LogP4.63
Rot. Bonds3

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

(5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547660) has the molecular formula C19H20ClF3N4O and a molecular weight of 412.84 g/mol. Its IUPAC name is (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547660
Molecular FormulaC19H20ClF3N4O
Molecular Weight412.84 g/mol
Exact Mass412.13
IUPAC Name(5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C1(F)F
InChIInChI=1S/C19H20ClF3N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)13-8-11(4-6-14(13)21)26-12-5-7-15(20)25-9-12/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
InChIKeyZHRCZUUYWIYZLZ-GOSISDBHSA-N
XLogP4.63
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547660) is (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is ZHRCZUUYWIYZLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20ClF3N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)13-8-11(4-6-14(13)21)26-12-5-7-15(20)25-9-12/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1.
What are the key properties of (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 412.84 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).