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

C16H19FN4O3 — CID 59261088

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

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

ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (PubChem CID 59261088) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
PubChem CID59261088
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Nameethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19FN4O3/c1-3-23-16(22)20(2)12-6-13(17)15-14(7-12)21(4-5-24-15)9-11-8-18-10-19-11/h6-8,10H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyJWHXPCWYEJVYRZ-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 ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (CID 59261088) is ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is CCOC(=O)N(C)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The InChIKey is JWHXPCWYEJVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-3-23-16(22)20(2)12-6-13(17)15-14(7-12)21(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 ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate 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 ethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 59261088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).