5-[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-aminopyridine-3-carbonitrile

C29H27FN6O — CID 146676595

IUPAC5-[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-aminopyridine-3-carbonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(C#N)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H27FN6O/c1-17-8-19(10-21(30)9-17)24-15-35-25-3-2-18(23-14-33-13-20(12-31)28(23)32)11-22(25)29(24)36-6-4-27-26(16-36)34-5-7-37-27/h2-3,8-11,13-15,26-27,34H,4-7,16H2,1H3,(H2,32,33)/t26-,27-/m1/s1
InChIKeyUSKZBYYSKPCELP-KAYWLYCHSA-N
MW494.57 g/mol
LogP4.43
Rot. Bonds3

About 5-[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-aminopyridine-3-carbonitrile

5-[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-aminopyridine-3-carbonitrile (PubChem CID 146676595) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[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-aminopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[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-aminopyridine-3-carbonitrile
PubChem CID146676595
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name5-[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-aminopyridine-3-carbonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(C#N)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H27FN6O/c1-17-8-19(10-21(30)9-17)24-15-35-25-3-2-18(23-14-33-13-20(12-31)28(23)32)11-22(25)29(24)36-6-4-27-26(16-36)34-5-7-37-27/h2-3,8-11,13-15,26-27,34H,4-7,16H2,1H3,(H2,32,33)/t26-,27-/m1/s1
InChIKeyUSKZBYYSKPCELP-KAYWLYCHSA-N
XLogP4.43
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[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-aminopyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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-aminopyridine-3-carbonitrile?
The IUPAC name of 5-[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-aminopyridine-3-carbonitrile (CID 146676595) is 5-[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-aminopyridine-3-carbonitrile.
What is the SMILES notation for 5-[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-aminopyridine-3-carbonitrile?
The canonical SMILES for 5-[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-aminopyridine-3-carbonitrile is Cc1cc(F)cc(-c2cnc3ccc(-c4cncc(C#N)c4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 5-[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-aminopyridine-3-carbonitrile?
The InChIKey is USKZBYYSKPCELP-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-17-8-19(10-21(30)9-17)24-15-35-25-3-2-18(23-14-33-13-20(12-31)28(23)32)11-22(25)29(24)36-6-4-27-26(16-36)34-5-7-37-27/h2-3,8-11,13-15,26-27,34H,4-7,16H2,1H3,(H2,32,33)/t26-,27-/m1/s1.
What are the key properties of 5-[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-aminopyridine-3-carbonitrile?
5-[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-aminopyridine-3-carbonitrile has a molecular weight of 494.57 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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-aminopyridine-3-carbonitrile is sourced from PubChem (CID 146676595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).