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

C17H21FN4O3 — CID 59261260

IUPACethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCOC(=O)N(CC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H21FN4O3/c1-3-22(17(23)24-4-2)13-7-14(18)16-15(8-13)21(5-6-25-16)10-12-9-19-11-20-12/h7-9,11H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyIMXBRKKTKYDXGP-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.93
Rot. Bonds5

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

ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 59261260) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID59261260
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nameethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCOC(=O)N(CC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H21FN4O3/c1-3-22(17(23)24-4-2)13-7-14(18)16-15(8-13)21(5-6-25-16)10-12-9-19-11-20-12/h7-9,11H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyIMXBRKKTKYDXGP-UHFFFAOYSA-N
XLogP2.93
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 59261260) is ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCOC(=O)N(CC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is IMXBRKKTKYDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-3-22(17(23)24-4-2)13-7-14(18)16-15(8-13)21(5-6-25-16)10-12-9-19-11-20-12/h7-9,11H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 348.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 59261260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).