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

C16H19FN4O3 — CID 23729233

IUPACmethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19FN4O3/c1-3-21(16(22)23-2)12-6-13(17)15-14(7-12)20(4-5-24-15)9-11-8-18-10-19-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyICFXFNMNJUMWJG-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.54
Rot. Bonds4

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

methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 23729233) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID23729233
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Namemethyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19FN4O3/c1-3-21(16(22)23-2)12-6-13(17)15-14(7-12)20(4-5-24-15)9-11-8-18-10-19-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyICFXFNMNJUMWJG-UHFFFAOYSA-N
XLogP2.54
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.54
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-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 23729233) is methyl 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 methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCN(C(=O)OC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is ICFXFNMNJUMWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-3-21(16(22)23-2)12-6-13(17)15-14(7-12)20(4-5-24-15)9-11-8-18-10-19-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,19).
What are the key properties of methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 334.35 g/mol, XLogP of 2.54, 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-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 23729233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).