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

C15H15F3N4O3 — CID 59261304

IUPACmethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C15H15F3N4O3/c1-24-14(23)21-9-4-11(15(16,17)18)13-12(5-9)22(2-3-25-13)7-10-6-19-8-20-10/h4-6,8H,2-3,7H2,1H3,(H,19,20)(H,21,23)
InChIKeyHRZBNCCVZGRRLH-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.01
Rot. Bonds3

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

methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 59261304) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID59261304
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Namemethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C15H15F3N4O3/c1-24-14(23)21-9-4-11(15(16,17)18)13-12(5-9)22(2-3-25-13)7-10-6-19-8-20-10/h4-6,8H,2-3,7H2,1H3,(H,19,20)(H,21,23)
InChIKeyHRZBNCCVZGRRLH-UHFFFAOYSA-N
XLogP3.01
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 59261304) is methyl 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-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC(=O)Nc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1.
What is the InChIKey of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is HRZBNCCVZGRRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-24-14(23)21-9-4-11(15(16,17)18)13-12(5-9)22(2-3-25-13)7-10-6-19-8-20-10/h4-6,8H,2-3,7H2,1H3,(H,19,20)(H,21,23).
What are the key properties of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 356.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 59261304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).