dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H24FN3O5 — CID 168634868

IUPACdimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCN(C)CC2)COC1
InChIInChI=1S/C19H24FN3O5/c1-21-7-9-22(10-8-21)15-6-4-5-14(20)17(15)23-12-28-11-13(18(24)26-2)16(23)19(25)27-3/h4-6H,7-12H2,1-3H3
InChIKeyDHMAFLOIQMXHKT-UHFFFAOYSA-N
MW393.42 g/mol
LogP0.97
Rot. Bonds4

About dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634868) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634868
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Namedimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCN(C)CC2)COC1
InChIInChI=1S/C19H24FN3O5/c1-21-7-9-22(10-8-21)15-6-4-5-14(20)17(15)23-12-28-11-13(18(24)26-2)16(23)19(25)27-3/h4-6H,7-12H2,1-3H3
InChIKeyDHMAFLOIQMXHKT-UHFFFAOYSA-N
XLogP0.97
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633245
dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636155
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(2,3-dihydro-1H-inden-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631901
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635346
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromobenzoic acid
CID 168601343
dimethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633376
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635827

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634868) is dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCN(C)CC2)COC1.
What is the InChIKey of dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DHMAFLOIQMXHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5/c1-21-7-9-22(10-8-21)15-6-4-5-14(20)17(15)23-12-28-11-13(18(24)26-2)16(23)19(25)27-3/h4-6H,7-12H2,1-3H3.
What are the key properties of dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 393.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).