methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate

C13H16FNO2 — CID 118432253

IUPACmethyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1(F)Cc2ccccc2NC[C@H]1C
InChIInChI=1S/C13H16FNO2/c1-9-8-15-11-6-4-3-5-10(11)7-13(9,14)12(16)17-2/h3-6,9,15H,7-8H2,1-2H3/t9-,13?/m1/s1
InChIKeyBOALLOBYOSLIOG-CGCSKFHYSA-N
MW237.27 g/mol
LogP2.17
Rot. Bonds1

About methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate

methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate (PubChem CID 118432253) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate
PubChem CID118432253
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1(F)Cc2ccccc2NC[C@H]1C
InChIInChI=1S/C13H16FNO2/c1-9-8-15-11-6-4-3-5-10(11)7-13(9,14)12(16)17-2/h3-6,9,15H,7-8H2,1-2H3/t9-,13?/m1/s1
InChIKeyBOALLOBYOSLIOG-CGCSKFHYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate (CID 118432253) is methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate is COC(=O)C1(F)Cc2ccccc2NC[C@H]1C.
What is the InChIKey of methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate?
The InChIKey is BOALLOBYOSLIOG-CGCSKFHYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-8-15-11-6-4-3-5-10(11)7-13(9,14)12(16)17-2/h3-6,9,15H,7-8H2,1-2H3/t9-,13?/m1/s1.
What are the key properties of methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate?
methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-fluoro-3-methyl-1,2,3,5-tetrahydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 118432253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).