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

C33H37FN8O6 — CID 123525998

IUPACN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCCN(C(=O)COC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2
InChIInChI=1S/C17H22N4O3.C16H15FN4O3/c1-3-21(17(22)11-23-2)14-4-5-16-15(8-14)20(6-7-24-16)10-13-9-18-12-19-13;1-23-15(22)6-10-4-11(17)16-13(5-10)21(2-3-24-16)14(7-18)12-8-19-9-20-12/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,18,19);4-5,8-9,14H,2-3,6H2,1H3,(H,19,20)
InChIKeyBYEVXFFYAJTBAU-UHFFFAOYSA-N
MW660.71 g/mol
LogP3.54
Rot. Bonds10

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

N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 123525998) has the molecular formula C33H37FN8O6 and a molecular weight of 660.71 g/mol. Its IUPAC name is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound NameN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID123525998
Molecular FormulaC33H37FN8O6
Molecular Weight660.71 g/mol
Exact Mass660.28
IUPAC NameN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCCN(C(=O)COC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2
InChIInChI=1S/C17H22N4O3.C16H15FN4O3/c1-3-21(17(22)11-23-2)14-4-5-16-15(8-14)20(6-7-24-16)10-13-9-18-12-19-13;1-23-15(22)6-10-4-11(17)16-13(5-10)21(2-3-24-16)14(7-18)12-8-19-9-20-12/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,18,19);4-5,8-9,14H,2-3,6H2,1H3,(H,19,20)
InChIKeyBYEVXFFYAJTBAU-UHFFFAOYSA-N
XLogP3.54
TPSA161.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Related Compounds

methyl 2-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123762245
methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123369565
methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123525999
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide
CID 23729271
ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 23729409
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 23729410
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-piperidin-1-ylethanone
CID 59261154
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone
CID 59261297
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123205709
4-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123369564
(4-cyanophenyl)methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123407298
2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 123515365

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 123525998) is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCN(C(=O)COC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Cc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.
What is the InChIKey of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is BYEVXFFYAJTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.C16H15FN4O3/c1-3-21(17(22)11-23-2)14-4-5-16-15(8-14)20(6-7-24-16)10-13-9-18-12-19-13;1-23-15(22)6-10-4-11(17)16-13(5-10)21(2-3-24-16)14(7-18)12-8-19-9-20-12/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,18,19);4-5,8-9,14H,2-3,6H2,1H3,(H,19,20).
What are the key properties of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 660.71 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxyacetamide;methyl 2-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 123525998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).