(3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate

C15H14F2N2O3 — CID 154342284

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate
SMILESCc1cc(COC(=O)N2CCc3ccccc3C2(F)F)on1
InChIInChI=1S/C15H14F2N2O3/c1-10-8-12(22-18-10)9-21-14(20)19-7-6-11-4-2-3-5-13(11)15(19,16)17/h2-5,8H,6-7,9H2,1H3
InChIKeyUIKVGHVSASLLEY-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.23
Rot. Bonds2

About (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate

(3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 154342284) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate
PubChem CID154342284
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate
SMILESCc1cc(COC(=O)N2CCc3ccccc3C2(F)F)on1
InChIInChI=1S/C15H14F2N2O3/c1-10-8-12(22-18-10)9-21-14(20)19-7-6-11-4-2-3-5-13(11)15(19,16)17/h2-5,8H,6-7,9H2,1H3
InChIKeyUIKVGHVSASLLEY-UHFFFAOYSA-N
XLogP3.23
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate (CID 154342284) is (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate is Cc1cc(COC(=O)N2CCc3ccccc3C2(F)F)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate?
The InChIKey is UIKVGHVSASLLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c1-10-8-12(22-18-10)9-21-14(20)19-7-6-11-4-2-3-5-13(11)15(19,16)17/h2-5,8H,6-7,9H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate?
(3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 308.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 1,1-difluoro-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 154342284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).