4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile

C20H20N4O2 — CID 162798484

IUPAC4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile
SMILESCOc1ccc2nc3n(c2c1)C(CNCc1ccc(C#N)cc1)COC3
InChIInChI=1S/C20H20N4O2/c1-25-17-6-7-18-19(8-17)24-16(12-26-13-20(24)23-18)11-22-10-15-4-2-14(9-21)3-5-15/h2-8,16,22H,10-13H2,1H3
InChIKeyDVTYKYWNDVMKQO-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.78
Rot. Bonds5

About 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile

4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile (PubChem CID 162798484) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile
PubChem CID162798484
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile
SMILESCOc1ccc2nc3n(c2c1)C(CNCc1ccc(C#N)cc1)COC3
InChIInChI=1S/C20H20N4O2/c1-25-17-6-7-18-19(8-17)24-16(12-26-13-20(24)23-18)11-22-10-15-4-2-14(9-21)3-5-15/h2-8,16,22H,10-13H2,1H3
InChIKeyDVTYKYWNDVMKQO-UHFFFAOYSA-N
XLogP2.78
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile (CID 162798484) is 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile is COc1ccc2nc3n(c2c1)C(CNCc1ccc(C#N)cc1)COC3.
What is the InChIKey of 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile?
The InChIKey is DVTYKYWNDVMKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-25-17-6-7-18-19(8-17)24-16(12-26-13-20(24)23-18)11-22-10-15-4-2-14(9-21)3-5-15/h2-8,16,22H,10-13H2,1H3.
What are the key properties of 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile?
4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 162798484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).