1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate

C18H24FNO4 — CID 118432230

IUPAC1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate
SMILESCOC(=O)C1(F)Cc2ccccc2N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H24FNO4/c1-12-11-20(16(22)24-17(2,3)4)14-9-7-6-8-13(14)10-18(12,19)15(21)23-5/h6-9,12H,10-11H2,1-5H3/t12-,18?/m1/s1
InChIKeyFZLZMOMQDUIUEI-GKOGFXNCSA-N
MW337.39 g/mol
LogP3.50
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate (PubChem CID 118432230) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate
PubChem CID118432230
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate
SMILESCOC(=O)C1(F)Cc2ccccc2N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H24FNO4/c1-12-11-20(16(22)24-17(2,3)4)14-9-7-6-8-13(14)10-18(12,19)15(21)23-5/h6-9,12H,10-11H2,1-5H3/t12-,18?/m1/s1
InChIKeyFZLZMOMQDUIUEI-GKOGFXNCSA-N
XLogP3.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate (CID 118432230) is 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate is COC(=O)C1(F)Cc2ccccc2N(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate?
The InChIKey is FZLZMOMQDUIUEI-GKOGFXNCSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-12-11-20(16(22)24-17(2,3)4)14-9-7-6-8-13(14)10-18(12,19)15(21)23-5/h6-9,12H,10-11H2,1-5H3/t12-,18?/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate has a molecular weight of 337.39 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (3R)-4-fluoro-3-methyl-3,5-dihydro-2H-1-benzazepine-1,4-dicarboxylate is sourced from PubChem (CID 118432230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).