6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine

C28H28FN5O — CID 146676597

IUPAC6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(N)n4)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H28FN5O/c1-17-11-19(13-20(29)12-17)22-15-32-24-6-5-18(23-3-2-4-27(30)33-23)14-21(24)28(22)34-9-7-26-25(16-34)31-8-10-35-26/h2-6,11-15,25-26,31H,7-10,16H2,1H3,(H2,30,33)/t25-,26-/m1/s1
InChIKeyXHWGGMKVFZFNIM-CLJLJLNGSA-N
MW469.56 g/mol
LogP4.56
Rot. Bonds3

About 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine

6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine (PubChem CID 146676597) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine
PubChem CID146676597
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(N)n4)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H28FN5O/c1-17-11-19(13-20(29)12-17)22-15-32-24-6-5-18(23-3-2-4-27(30)33-23)14-21(24)28(22)34-9-7-26-25(16-34)31-8-10-35-26/h2-6,11-15,25-26,31H,7-10,16H2,1H3,(H2,30,33)/t25-,26-/m1/s1
InChIKeyXHWGGMKVFZFNIM-CLJLJLNGSA-N
XLogP4.56
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine?
The IUPAC name of 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine (CID 146676597) is 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine.
What is the SMILES notation for 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine?
The canonical SMILES for 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(N)n4)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine?
The InChIKey is XHWGGMKVFZFNIM-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-17-11-19(13-20(29)12-17)22-15-32-24-6-5-18(23-3-2-4-27(30)33-23)14-21(24)28(22)34-9-7-26-25(16-34)31-8-10-35-26/h2-6,11-15,25-26,31H,7-10,16H2,1H3,(H2,30,33)/t25-,26-/m1/s1.
What are the key properties of 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine?
6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine has a molecular weight of 469.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine is sourced from PubChem (CID 146676597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).