3-[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-fluoropyridine-4-carbonitrile

C29H25F2N5O — CID 146676611

IUPAC3-[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-fluoropyridine-4-carbonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4C#N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H25F2N5O/c1-17-8-19(10-20(30)9-17)24-14-35-26-3-2-18(23-13-33-15-25(31)22(23)12-32)11-21(26)29(24)36-6-4-28-27(16-36)34-5-7-37-28/h2-3,8-11,13-15,27-28,34H,4-7,16H2,1H3/t27-,28-/m1/s1
InChIKeyJKJZWWHPZXSGDB-VSGBNLITSA-N
MW497.55 g/mol
LogP4.99
Rot. Bonds3

About 3-[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-fluoropyridine-4-carbonitrile

3-[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-fluoropyridine-4-carbonitrile (PubChem CID 146676611) has the molecular formula C29H25F2N5O and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[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-fluoropyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[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-fluoropyridine-4-carbonitrile
PubChem CID146676611
Molecular FormulaC29H25F2N5O
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name3-[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-fluoropyridine-4-carbonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4C#N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H25F2N5O/c1-17-8-19(10-20(30)9-17)24-14-35-26-3-2-18(23-13-33-15-25(31)22(23)12-32)11-21(26)29(24)36-6-4-28-27(16-36)34-5-7-37-28/h2-3,8-11,13-15,27-28,34H,4-7,16H2,1H3/t27-,28-/m1/s1
InChIKeyJKJZWWHPZXSGDB-VSGBNLITSA-N
XLogP4.99
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[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-fluoropyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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-fluoropyridine-4-carbonitrile?
The IUPAC name of 3-[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-fluoropyridine-4-carbonitrile (CID 146676611) is 3-[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-fluoropyridine-4-carbonitrile.
What is the SMILES notation for 3-[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-fluoropyridine-4-carbonitrile?
The canonical SMILES for 3-[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-fluoropyridine-4-carbonitrile is Cc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4C#N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 3-[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-fluoropyridine-4-carbonitrile?
The InChIKey is JKJZWWHPZXSGDB-VSGBNLITSA-N. The full InChI is InChI=1S/C29H25F2N5O/c1-17-8-19(10-20(30)9-17)24-14-35-26-3-2-18(23-13-33-15-25(31)22(23)12-32)11-21(26)29(24)36-6-4-28-27(16-36)34-5-7-37-28/h2-3,8-11,13-15,27-28,34H,4-7,16H2,1H3/t27-,28-/m1/s1.
What are the key properties of 3-[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-fluoropyridine-4-carbonitrile?
3-[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-fluoropyridine-4-carbonitrile has a molecular weight of 497.55 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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-fluoropyridine-4-carbonitrile is sourced from PubChem (CID 146676611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).