methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C17H19F3N4O3 — CID 59261248

IUPACmethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OC)c1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C17H19F3N4O3/c1-3-24(16(25)26-2)12-6-13(17(18,19)20)15-14(7-12)23(4-5-27-15)9-11-8-21-10-22-11/h6-8,10H,3-5,9H2,1-2H3,(H,21,22)
InChIKeyIDXABTKJLOZIFB-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.42
Rot. Bonds4

About methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 59261248) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID59261248
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Namemethyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OC)c1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C17H19F3N4O3/c1-3-24(16(25)26-2)12-6-13(17(18,19)20)15-14(7-12)23(4-5-27-15)9-11-8-21-10-22-11/h6-8,10H,3-5,9H2,1-2H3,(H,21,22)
InChIKeyIDXABTKJLOZIFB-UHFFFAOYSA-N
XLogP3.42
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 59261248) is methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCN(C(=O)OC)c1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1.
What is the InChIKey of methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is IDXABTKJLOZIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-3-24(16(25)26-2)12-6-13(17(18,19)20)15-14(7-12)23(4-5-27-15)9-11-8-21-10-22-11/h6-8,10H,3-5,9H2,1-2H3,(H,21,22).
What are the key properties of methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 384.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 59261248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).