methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C14H15N3O3 — CID 59261314

IUPACmethyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCCN2Cc1cnc[nH]1
InChIInChI=1S/C14H15N3O3/c1-19-14(18)11-3-2-4-12-13(11)20-6-5-17(12)8-10-7-15-9-16-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)
InChIKeyZNWWVQDICXLTPV-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.60
Rot. Bonds3

About methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate

methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 59261314) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID59261314
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCCN2Cc1cnc[nH]1
InChIInChI=1S/C14H15N3O3/c1-19-14(18)11-3-2-4-12-13(11)20-6-5-17(12)8-10-7-15-9-16-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)
InChIKeyZNWWVQDICXLTPV-UHFFFAOYSA-N
XLogP1.60
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-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-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 59261314) is methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate is COC(=O)c1cccc2c1OCCN2Cc1cnc[nH]1.
What is the InChIKey of methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is ZNWWVQDICXLTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-19-14(18)11-3-2-4-12-13(11)20-6-5-17(12)8-10-7-15-9-16-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16).
What are the key properties of methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 59261314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).