3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

C22H24N6O — CID 176990843

IUPAC3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
SMILESCc1cc(C#N)ccc1CCNCC1CNc2cc(-c3cnn(C)c3)cnc2O1
InChIInChI=1S/C22H24N6O/c1-15-7-16(9-23)3-4-17(15)5-6-24-12-20-13-25-21-8-18(10-26-22(21)29-20)19-11-27-28(2)14-19/h3-4,7-8,10-11,14,20,24-25H,5-6,12-13H2,1-2H3
InChIKeyPILBRXHBMLBFHO-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.67
Rot. Bonds6

About 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 176990843) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
PubChem CID176990843
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
SMILESCc1cc(C#N)ccc1CCNCC1CNc2cc(-c3cnn(C)c3)cnc2O1
InChIInChI=1S/C22H24N6O/c1-15-7-16(9-23)3-4-17(15)5-6-24-12-20-13-25-21-8-18(10-26-22(21)29-20)19-11-27-28(2)14-19/h3-4,7-8,10-11,14,20,24-25H,5-6,12-13H2,1-2H3
InChIKeyPILBRXHBMLBFHO-UHFFFAOYSA-N
XLogP2.67
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzene;3-methoxy-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
CID 176991796
benzene;4-[2-[[7-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-methylbenzonitrile;ethane
CID 176991700
4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propyl]benzonitrile
CID 176991424
benzene;2-[4-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
CID 177174729
benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile
CID 176991579
4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
CID 177174626
(3R)-3-ethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 176991107
(3S)-3-ethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 176991089
2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile
CID 177174820
4-[2-[[(3R)-7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
CID 176990869
benzene;4-[2-[[(3R)-7-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
CID 177174836
benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile
CID 176990941

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (CID 176990843) is 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is Cc1cc(C#N)ccc1CCNCC1CNc2cc(-c3cnn(C)c3)cnc2O1.
What is the InChIKey of 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The InChIKey is PILBRXHBMLBFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-15-7-16(9-23)3-4-17(15)5-6-24-12-20-13-25-21-8-18(10-26-22(21)29-20)19-11-27-28(2)14-19/h3-4,7-8,10-11,14,20,24-25H,5-6,12-13H2,1-2H3.
What are the key properties of 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 176990843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).