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

C20H25FN2O6 — CID 168635346

IUPACdimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2NC2CCC(O)CC2)COC1
InChIInChI=1S/C20H25FN2O6/c1-27-19(25)14-10-29-11-23(18(14)20(26)28-2)16-5-3-4-15(21)17(16)22-12-6-8-13(24)9-7-12/h3-5,12-13,22,24H,6-11H2,1-2H3
InChIKeyDZFJVRVRRGORLD-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.94
Rot. Bonds5

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

dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635346) has the molecular formula C20H25FN2O6 and a molecular weight of 408.43 g/mol. Its IUPAC name is dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635346
Molecular FormulaC20H25FN2O6
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Namedimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2NC2CCC(O)CC2)COC1
InChIInChI=1S/C20H25FN2O6/c1-27-19(25)14-10-29-11-23(18(14)20(26)28-2)16-5-3-4-15(21)17(16)22-12-6-8-13(24)9-7-12/h3-5,12-13,22,24H,6-11H2,1-2H3
InChIKeyDZFJVRVRRGORLD-UHFFFAOYSA-N
XLogP1.94
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 3-(3-acetamido-2,4-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635290
dimethyl 3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634868
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635827
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240
dimethyl 3-(2,3-dihydro-1H-inden-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631901
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660
dimethyl 3-(2-cyclohexyloxy-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633894

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635346) is dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2NC2CCC(O)CC2)COC1.
What is the InChIKey of dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DZFJVRVRRGORLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O6/c1-27-19(25)14-10-29-11-23(18(14)20(26)28-2)16-5-3-4-15(21)17(16)22-12-6-8-13(24)9-7-12/h3-5,12-13,22,24H,6-11H2,1-2H3.
What are the key properties of dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 408.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).