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]-5-fluoropyridin-3-amine

C28H27F2N5O — CID 146676615

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]-5-fluoropyridin-3-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4ncc(F)cc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H27F2N5O/c1-16-8-18(10-19(29)9-16)22-14-33-24-3-2-17(27-23(31)12-20(30)13-34-27)11-21(24)28(22)35-6-4-26-25(15-35)32-5-7-36-26/h2-3,8-14,25-26,32H,4-7,15,31H2,1H3/t25-,26-/m1/s1
InChIKeyNMEOYXKPPPNVQZ-CLJLJLNGSA-N
MW487.55 g/mol
LogP4.70
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]-5-fluoropyridin-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]-5-fluoropyridin-3-amine (PubChem CID 146676615) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 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]-5-fluoropyridin-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]-5-fluoropyridin-3-amine
PubChem CID146676615
Molecular FormulaC28H27F2N5O
Molecular Weight487.55 g/mol
Exact Mass487.22
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]-5-fluoropyridin-3-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4ncc(F)cc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H27F2N5O/c1-16-8-18(10-19(29)9-16)22-14-33-24-3-2-17(27-23(31)12-20(30)13-34-27)11-21(24)28(22)35-6-4-26-25(15-35)32-5-7-36-26/h2-3,8-14,25-26,32H,4-7,15,31H2,1H3/t25-,26-/m1/s1
InChIKeyNMEOYXKPPPNVQZ-CLJLJLNGSA-N
XLogP4.70
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.70
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]-5-fluoropyridin-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]-5-fluoropyridin-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]-5-fluoropyridin-3-amine (CID 146676615) 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]-5-fluoropyridin-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]-5-fluoropyridin-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]-5-fluoropyridin-3-amine is Cc1cc(F)cc(-c2cnc3ccc(-c4ncc(F)cc4N)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]-5-fluoropyridin-3-amine?
The InChIKey is NMEOYXKPPPNVQZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-16-8-18(10-19(29)9-16)22-14-33-24-3-2-17(27-23(31)12-20(30)13-34-27)11-21(24)28(22)35-6-4-26-25(15-35)32-5-7-36-26/h2-3,8-14,25-26,32H,4-7,15,31H2,1H3/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]-5-fluoropyridin-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]-5-fluoropyridin-3-amine has a molecular weight of 487.55 g/mol, XLogP of 4.70, 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]-5-fluoropyridin-3-amine is sourced from PubChem (CID 146676615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).