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

C26H25N5O3 — CID 176990869

IUPAC4-[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
SMILESCN1C(=O)COc2cc(-c3cnc4c(c3)NC[C@@H](CNCCc3ccc(C#N)cc3)O4)ccc21
InChIInChI=1S/C26H25N5O3/c1-31-23-7-6-19(11-24(23)33-16-25(31)32)20-10-22-26(30-13-20)34-21(15-29-22)14-28-9-8-17-2-4-18(12-27)5-3-17/h2-7,10-11,13,21,28-29H,8-9,14-16H2,1H3/t21-/m1/s1
InChIKeyHQCKBYZASHOARL-OAQYLSRUSA-N
MW455.52 g/mol
LogP2.98
Rot. Bonds6

About 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

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 (PubChem CID 176990869) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID176990869
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-[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
SMILESCN1C(=O)COc2cc(-c3cnc4c(c3)NC[C@@H](CNCCc3ccc(C#N)cc3)O4)ccc21
InChIInChI=1S/C26H25N5O3/c1-31-23-7-6-19(11-24(23)33-16-25(31)32)20-10-22-26(30-13-20)34-21(15-29-22)14-28-9-8-17-2-4-18(12-27)5-3-17/h2-7,10-11,13,21,28-29H,8-9,14-16H2,1H3/t21-/m1/s1
InChIKeyHQCKBYZASHOARL-OAQYLSRUSA-N
XLogP2.98
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)COc2cc(-c3cnc4c(c3)NC[C@@H](CNCCc3ccc(C#N)cc3)O4)ccc21.
What is the InChIKey of 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?
The InChIKey is HQCKBYZASHOARL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-31-23-7-6-19(11-24(23)33-16-25(31)32)20-10-22-26(30-13-20)34-21(15-29-22)14-28-9-8-17-2-4-18(12-27)5-3-17/h2-7,10-11,13,21,28-29H,8-9,14-16H2,1H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 455.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176990869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).