(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

C22H22F3N5O3 — CID 71549954

IUPAC(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOCCOc1cnc2c(Nc3ccc(F)c([C@]4(C(F)F)COCC(N)=N4)c3)nccc2c1
InChIInChI=1S/C22H22F3N5O3/c1-31-6-7-33-15-8-13-4-5-27-20(19(13)28-10-15)29-14-2-3-17(23)16(9-14)22(21(24)25)12-32-11-18(26)30-22/h2-5,8-10,21H,6-7,11-12H2,1H3,(H2,26,30)(H,27,29)/t22-/m0/s1
InChIKeyVPJLMCOWNDPWKS-QFIPXVFZSA-N
MW461.44 g/mol
LogP3.39
Rot. Bonds8

About (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine

(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 71549954) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID71549954
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOCCOc1cnc2c(Nc3ccc(F)c([C@]4(C(F)F)COCC(N)=N4)c3)nccc2c1
InChIInChI=1S/C22H22F3N5O3/c1-31-6-7-33-15-8-13-4-5-27-20(19(13)28-10-15)29-14-2-3-17(23)16(9-14)22(21(24)25)12-32-11-18(26)30-22/h2-5,8-10,21H,6-7,11-12H2,1H3,(H2,26,30)(H,27,29)/t22-/m0/s1
InChIKeyVPJLMCOWNDPWKS-QFIPXVFZSA-N
XLogP3.39
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine with MolForge

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Related Compounds

4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-methoxyphenyl)pyridin-2-amine
CID 44521019
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-methoxyphenyl)pyridin-2-amine
CID 44521023
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521024
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoxalin-2-amine
CID 16748213
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521020
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(3-methoxyphenyl)pyridin-2-amine
CID 44521021
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-fluorophenyl)pyridin-2-amine
CID 44521026
6-[({(1r,4s)-1-[(1s)-2-(3-Fluoro-6-Methoxy-1,5-Naphthyridin-4-Yl)-1-Hydroxyethyl]-2-Oxabicyclo[2.2.2]oct-4-Yl}amino)methyl]-2h-Pyrido[3,2-B][1,4]oxazin-3(4h)-One
CID 74627726
6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 10256734
6-[[[1-[2-(3,7-difluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152871
6-(quinolin-4-yloxy)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 24879463
7-[[5-(Methylaminomethyl)-3-pyridinyl]oxymethyl]quinolin-2-amine
CID 91971389

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine (CID 71549954) is (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is COCCOc1cnc2c(Nc3ccc(F)c([C@]4(C(F)F)COCC(N)=N4)c3)nccc2c1.
What is the InChIKey of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is VPJLMCOWNDPWKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-31-6-7-33-15-8-13-4-5-27-20(19(13)28-10-15)29-14-2-3-17(23)16(9-14)22(21(24)25)12-32-11-18(26)30-22/h2-5,8-10,21H,6-7,11-12H2,1H3,(H2,26,30)(H,27,29)/t22-/m0/s1.
What are the key properties of (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine?
(5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 461.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 71549954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).