tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate

C16H20ClF2NO3 — CID 142509638

IUPACtert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)[C@](C)(O)c2cc(Cl)ccc21
InChIInChI=1S/C16H20ClF2NO3/c1-14(2,3)23-13(21)20-8-7-16(18,19)15(4,22)11-9-10(17)5-6-12(11)20/h5-6,9,22H,7-8H2,1-4H3/t15-/m1/s1
InChIKeyPQXYKVHPEPMNAU-OAHLLOKOSA-N
MW347.79 g/mol
LogP4.33
Rot. Bonds

About tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate

tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate (PubChem CID 142509638) has the molecular formula C16H20ClF2NO3 and a molecular weight of 347.79 g/mol. Its IUPAC name is tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate
PubChem CID142509638
Molecular FormulaC16H20ClF2NO3
Molecular Weight347.79 g/mol
Exact Mass347.11
IUPAC Nametert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)[C@](C)(O)c2cc(Cl)ccc21
InChIInChI=1S/C16H20ClF2NO3/c1-14(2,3)23-13(21)20-8-7-16(18,19)15(4,22)11-9-10(17)5-6-12(11)20/h5-6,9,22H,7-8H2,1-4H3/t15-/m1/s1
InChIKeyPQXYKVHPEPMNAU-OAHLLOKOSA-N
XLogP4.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate (CID 142509638) is tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)[C@](C)(O)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
The InChIKey is PQXYKVHPEPMNAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20ClF2NO3/c1-14(2,3)23-13(21)20-8-7-16(18,19)15(4,22)11-9-10(17)5-6-12(11)20/h5-6,9,22H,7-8H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate?
tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate has a molecular weight of 347.79 g/mol, XLogP of 4.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 142509638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).