dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H15ClN2O5 — CID 168635201

IUPACdimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3cnc(Cl)cc3c2)COC1
InChIInChI=1S/C17H15ClN2O5/c1-23-16(21)13-8-25-9-20(15(13)17(22)24-2)12-4-3-10-7-19-14(18)6-11(10)5-12/h3-7H,8-9H2,1-2H3
InChIKeyDBJRXNVYDSTWHE-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.28
Rot. Bonds3

About dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635201) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635201
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Namedimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3cnc(Cl)cc3c2)COC1
InChIInChI=1S/C17H15ClN2O5/c1-23-16(21)13-8-25-9-20(15(13)17(22)24-2)12-4-3-10-7-19-14(18)6-11(10)5-12/h3-7H,8-9H2,1-2H3
InChIKeyDBJRXNVYDSTWHE-UHFFFAOYSA-N
XLogP2.28
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-(1-benzylindazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631796
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632766
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634003

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635201) is dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3cnc(Cl)cc3c2)COC1.
What is the InChIKey of dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DBJRXNVYDSTWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-23-16(21)13-8-25-9-20(15(13)17(22)24-2)12-4-3-10-7-19-14(18)6-11(10)5-12/h3-7H,8-9H2,1-2H3.
What are the key properties of dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 362.77 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).