methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C15H17N3O3 — CID 23729404

IUPACmethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H17N3O3/c1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17)
InChIKeyODYTZBDQADDOHB-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.52
Rot. Bonds4

About methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 23729404) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID23729404
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H17N3O3/c1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17)
InChIKeyODYTZBDQADDOHB-UHFFFAOYSA-N
XLogP1.52
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 23729404) is methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is COC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is ODYTZBDQADDOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-20-15(19)7-11-2-3-14-13(6-11)18(4-5-21-14)9-12-8-16-10-17-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,16,17).
What are the key properties of methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 287.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 23729404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).