methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate

C18H23N3O4 — CID 162797882

IUPACmethyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C(CNC2CCOCC2)COC1
InChIInChI=1S/C18H23N3O4/c1-23-18(22)12-2-3-16-15(8-12)20-17-11-25-10-14(21(16)17)9-19-13-4-6-24-7-5-13/h2-3,8,13-14,19H,4-7,9-11H2,1H3
InChIKeyPIACLOSXUZIVDH-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.66
Rot. Bonds4

About methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate

methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (PubChem CID 162797882) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
PubChem CID162797882
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2C(CNC2CCOCC2)COC1
InChIInChI=1S/C18H23N3O4/c1-23-18(22)12-2-3-16-15(8-12)20-17-11-25-10-14(21(16)17)9-19-13-4-6-24-7-5-13/h2-3,8,13-14,19H,4-7,9-11H2,1H3
InChIKeyPIACLOSXUZIVDH-UHFFFAOYSA-N
XLogP1.66
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate 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 methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The IUPAC name of methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate (CID 162797882) is methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate.
What is the SMILES notation for methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The canonical SMILES for methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is COC(=O)c1ccc2c(c1)nc1n2C(CNC2CCOCC2)COC1.
What is the InChIKey of methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
The InChIKey is PIACLOSXUZIVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-23-18(22)12-2-3-16-15(8-12)20-17-11-25-10-14(21(16)17)9-19-13-4-6-24-7-5-13/h2-3,8,13-14,19H,4-7,9-11H2,1H3.
What are the key properties of methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate?
methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(oxan-4-ylamino)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate is sourced from PubChem (CID 162797882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).