2-[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]-4-methylpyridin-3-amine

C29H30FN5O — CID 146676598

IUPAC2-[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]-4-methylpyridin-3-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4nccc(C)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H30FN5O/c1-17-11-20(13-21(30)12-17)23-15-34-24-4-3-19(28-27(31)18(2)5-7-33-28)14-22(24)29(23)35-9-6-26-25(16-35)32-8-10-36-26/h3-5,7,11-15,25-26,32H,6,8-10,16,31H2,1-2H3/t25-,26-/m1/s1
InChIKeyGSEQMAJZMGYNAS-CLJLJLNGSA-N
MW483.59 g/mol
LogP4.87
Rot. Bonds3

About 2-[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]-4-methylpyridin-3-amine

2-[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]-4-methylpyridin-3-amine (PubChem CID 146676598) has the molecular formula C29H30FN5O and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[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]-4-methylpyridin-3-amine.

Molecular Properties

Compound Name2-[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]-4-methylpyridin-3-amine
PubChem CID146676598
Molecular FormulaC29H30FN5O
Molecular Weight483.59 g/mol
Exact Mass483.24
IUPAC Name2-[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]-4-methylpyridin-3-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4nccc(C)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H30FN5O/c1-17-11-20(13-21(30)12-17)23-15-34-24-4-3-19(28-27(31)18(2)5-7-33-28)14-22(24)29(23)35-9-6-26-25(16-35)32-8-10-36-26/h3-5,7,11-15,25-26,32H,6,8-10,16,31H2,1-2H3/t25-,26-/m1/s1
InChIKeyGSEQMAJZMGYNAS-CLJLJLNGSA-N
XLogP4.87
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[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]-4-methylpyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-4-methylpyridin-3-amine?
The IUPAC name of 2-[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]-4-methylpyridin-3-amine (CID 146676598) is 2-[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]-4-methylpyridin-3-amine.
What is the SMILES notation for 2-[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]-4-methylpyridin-3-amine?
The canonical SMILES for 2-[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]-4-methylpyridin-3-amine is Cc1cc(F)cc(-c2cnc3ccc(-c4nccc(C)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 2-[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]-4-methylpyridin-3-amine?
The InChIKey is GSEQMAJZMGYNAS-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H30FN5O/c1-17-11-20(13-21(30)12-17)23-15-34-24-4-3-19(28-27(31)18(2)5-7-33-28)14-22(24)29(23)35-9-6-26-25(16-35)32-8-10-36-26/h3-5,7,11-15,25-26,32H,6,8-10,16,31H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 2-[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]-4-methylpyridin-3-amine?
2-[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]-4-methylpyridin-3-amine has a molecular weight of 483.59 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-4-methylpyridin-3-amine is sourced from PubChem (CID 146676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).