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

C16H17F3N4O3 — CID 59261302

IUPACethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C16H17F3N4O3/c1-2-25-15(24)22-10-5-12(16(17,18)19)14-13(6-10)23(3-4-26-14)8-11-7-20-9-21-11/h5-7,9H,2-4,8H2,1H3,(H,20,21)(H,22,24)
InChIKeyUMQRXDKVCLOZHL-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.40
Rot. Bonds4

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

ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 59261302) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID59261302
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Nameethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C16H17F3N4O3/c1-2-25-15(24)22-10-5-12(16(17,18)19)14-13(6-10)23(3-4-26-14)8-11-7-20-9-21-11/h5-7,9H,2-4,8H2,1H3,(H,20,21)(H,22,24)
InChIKeyUMQRXDKVCLOZHL-UHFFFAOYSA-N
XLogP3.40
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 59261302) is ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCOC(=O)Nc1cc2c(c(C(F)(F)F)c1)OCCN2Cc1cnc[nH]1.
What is the InChIKey of ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is UMQRXDKVCLOZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-2-25-15(24)22-10-5-12(16(17,18)19)14-13(6-10)23(3-4-26-14)8-11-7-20-9-21-11/h5-7,9H,2-4,8H2,1H3,(H,20,21)(H,22,24).
What are the key properties of ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 370.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 59261302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).