methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C17H18N2O4 — CID 67094663

IUPACmethyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(CO)N2c1ccc(C)cn1
InChIInChI=1S/C17H18N2O4/c1-11-6-7-15(18-8-11)19-12(9-20)10-23-16-13(17(21)22-2)4-3-5-14(16)19/h3-8,12,20H,9-10H2,1-2H3
InChIKeyNDMUYPODQNVUNX-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.07
Rot. Bonds3

About methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate

methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 67094663) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID67094663
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(CO)N2c1ccc(C)cn1
InChIInChI=1S/C17H18N2O4/c1-11-6-7-15(18-8-11)19-12(9-20)10-23-16-13(17(21)22-2)4-3-5-14(16)19/h3-8,12,20H,9-10H2,1-2H3
InChIKeyNDMUYPODQNVUNX-UHFFFAOYSA-N
XLogP2.07
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 67094663) is methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate is COC(=O)c1cccc2c1OCC(CO)N2c1ccc(C)cn1.
What is the InChIKey of methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is NDMUYPODQNVUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-6-7-15(18-8-11)19-12(9-20)10-23-16-13(17(21)22-2)4-3-5-14(16)19/h3-8,12,20H,9-10H2,1-2H3.
What are the key properties of methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 67094663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).