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

C15H16FN3O3 — CID 123369565

IUPACmethyl 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
InChIInChI=1S/C15H16FN3O3/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/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyKXPORHHLWXHHID-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.66
Rot. Bonds4

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

methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 123369565) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID123369565
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Namemethyl 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
InChIInChI=1S/C15H16FN3O3/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/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyKXPORHHLWXHHID-UHFFFAOYSA-N
XLogP1.66
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806476
6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807121
3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134808198
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809181
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809501
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
CID 23729198
4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
CID 23729382
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 23729436
methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59261248
ethyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59261302
methyl N-[4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59261304
8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
CID 59261324

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 123369565) is methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for 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.
What is the InChIKey of methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is KXPORHHLWXHHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/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/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 305.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 123369565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).