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

C28H31FN6O5 — CID 123369564

IUPAC4-(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
SMILESCOC(=O)Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COc1cccc2c1N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H16FN3O3.C13H15N3O2/c1-21-14(20)6-10-4-12(16)15-13(5-10)19(2-3-22-15)8-11-7-17-9-18-11;1-17-11-3-2-4-12-13(11)16(5-6-18-12)8-10-7-14-9-15-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15)
InChIKeySUZJLKLLLTUUAC-UHFFFAOYSA-N
MW550.59 g/mol
LogP3.48
Rot. Bonds7

About 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

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 (PubChem CID 123369564) has the molecular formula C28H31FN6O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID123369564
Molecular FormulaC28H31FN6O5
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name4-(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
SMILESCOC(=O)Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COc1cccc2c1N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H16FN3O3.C13H15N3O2/c1-21-14(20)6-10-4-12(16)15-13(5-10)19(2-3-22-15)8-11-7-17-9-18-11;1-17-11-3-2-4-12-13(11)16(5-6-18-12)8-10-7-14-9-15-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15)
InChIKeySUZJLKLLLTUUAC-UHFFFAOYSA-N
XLogP3.48
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde
CID 123205710
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
methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 23729404
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]-N-methoxy-N-methylacetamide
CID 59261082
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N,N-dimethylacetamide
CID 59261107
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]acetamide
CID 59261163
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylacetamide
CID 59261175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.COc1cccc2c1N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 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?
The InChIKey is SUZJLKLLLTUUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3.C13H15N3O2/c1-21-14(20)6-10-4-12(16)15-13(5-10)19(2-3-22-15)8-11-7-17-9-18-11;1-17-11-3-2-4-12-13(11)16(5-6-18-12)8-10-7-14-9-15-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18);2-4,7,9H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 550.59 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123369564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).