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-(2-methoxyethylamino)pyridine-3-carbonitrile

C32H33FN6O2 — CID 146676602

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-(2-methoxyethylamino)pyridine-3-carbonitrile
SMILESCOCCNc1c(C#N)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1
InChIInChI=1S/C32H33FN6O2/c1-20-11-22(13-24(33)12-20)27-18-38-28-4-3-21(26-17-35-16-23(15-34)31(26)37-6-9-40-2)14-25(28)32(27)39-8-5-30-29(19-39)36-7-10-41-30/h3-4,11-14,16-18,29-30,36H,5-10,19H2,1-2H3,(H,35,37)/t29-,30-/m1/s1
InChIKeyCDIAOUDBZWVSBM-LOYHVIPDSA-N
MW552.65 g/mol
LogP4.91
Rot. Bonds7

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-(2-methoxyethylamino)pyridine-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-(2-methoxyethylamino)pyridine-3-carbonitrile (PubChem CID 146676602) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 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-(2-methoxyethylamino)pyridine-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-(2-methoxyethylamino)pyridine-3-carbonitrile
PubChem CID146676602
Molecular FormulaC32H33FN6O2
Molecular Weight552.65 g/mol
Exact Mass552.26
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-(2-methoxyethylamino)pyridine-3-carbonitrile
SMILESCOCCNc1c(C#N)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1
InChIInChI=1S/C32H33FN6O2/c1-20-11-22(13-24(33)12-20)27-18-38-28-4-3-21(26-17-35-16-23(15-34)31(26)37-6-9-40-2)14-25(28)32(27)39-8-5-30-29(19-39)36-7-10-41-30/h3-4,11-14,16-18,29-30,36H,5-10,19H2,1-2H3,(H,35,37)/t29-,30-/m1/s1
InChIKeyCDIAOUDBZWVSBM-LOYHVIPDSA-N
XLogP4.91
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(2-methoxyethylamino)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-methoxyethylamino)pyridine-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-(2-methoxyethylamino)pyridine-3-carbonitrile (CID 146676602) 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-(2-methoxyethylamino)pyridine-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-(2-methoxyethylamino)pyridine-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-(2-methoxyethylamino)pyridine-3-carbonitrile is COCCNc1c(C#N)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC[C@H]4OCCN[C@@H]4C3)c2c1.
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-(2-methoxyethylamino)pyridine-3-carbonitrile?
The InChIKey is CDIAOUDBZWVSBM-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-20-11-22(13-24(33)12-20)27-18-38-28-4-3-21(26-17-35-16-23(15-34)31(26)37-6-9-40-2)14-25(28)32(27)39-8-5-30-29(19-39)36-7-10-41-30/h3-4,11-14,16-18,29-30,36H,5-10,19H2,1-2H3,(H,35,37)/t29-,30-/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-(2-methoxyethylamino)pyridine-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-(2-methoxyethylamino)pyridine-3-carbonitrile has a molecular weight of 552.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-methoxyethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 146676602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).