(5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine

C18H17F3N4O2 — CID 121267456

IUPAC(5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine
SMILESCOc1cccnc1Nc1ccc(F)c([C@H]2N=C(N)C(C)OC2=C(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-9-17(22)25-14(15(27-9)16(20)21)11-8-10(5-6-12(11)19)24-18-13(26-2)4-3-7-23-18/h3-9,14H,1-2H3,(H2,22,25)(H,23,24)/t9?,14-/m1/s1
InChIKeyXSXZUQXXFQXYFB-IWSPRGBSSA-N
MW378.35 g/mol
LogP3.90
Rot. Bonds4

About (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine

(5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine (PubChem CID 121267456) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine
PubChem CID121267456
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name(5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine
SMILESCOc1cccnc1Nc1ccc(F)c([C@H]2N=C(N)C(C)OC2=C(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-9-17(22)25-14(15(27-9)16(20)21)11-8-10(5-6-12(11)19)24-18-13(26-2)4-3-7-23-18/h3-9,14H,1-2H3,(H2,22,25)(H,23,24)/t9?,14-/m1/s1
InChIKeyXSXZUQXXFQXYFB-IWSPRGBSSA-N
XLogP3.90
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine (CID 121267456) is (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine is COc1cccnc1Nc1ccc(F)c([C@H]2N=C(N)C(C)OC2=C(F)F)c1.
What is the InChIKey of (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine?
The InChIKey is XSXZUQXXFQXYFB-IWSPRGBSSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-9-17(22)25-14(15(27-9)16(20)21)11-8-10(5-6-12(11)19)24-18-13(26-2)4-3-7-23-18/h3-9,14H,1-2H3,(H2,22,25)(H,23,24)/t9?,14-/m1/s1.
What are the key properties of (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine?
(5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine has a molecular weight of 378.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(difluoromethylidene)-5-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-2-methyl-2,5-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 121267456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).