benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C28H26FNO3S — CID 70547328

IUPACbenzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](Cc3ccccc3F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO3S/c1-28(2)24(30-25(31)21(26(30)34-28)17-20-15-9-10-16-22(20)29)27(32)33-23(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,21,23-24,26H,17H2,1-2H3/t21-,24+,26-/m1/s1
InChIKeyLLUWSGWFUBCLFI-LJGDZFJRSA-N
MW475.59 g/mol
LogP5.38
Rot. Bonds6

About benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70547328) has the molecular formula C28H26FNO3S and a molecular weight of 475.59 g/mol. Its IUPAC name is benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70547328
Molecular FormulaC28H26FNO3S
Molecular Weight475.59 g/mol
Exact Mass475.16
IUPAC Namebenzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](Cc3ccccc3F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO3S/c1-28(2)24(30-25(31)21(26(30)34-28)17-20-15-9-10-16-22(20)29)27(32)33-23(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,21,23-24,26H,17H2,1-2H3/t21-,24+,26-/m1/s1
InChIKeyLLUWSGWFUBCLFI-LJGDZFJRSA-N
XLogP5.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70547328) is benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](Cc3ccccc3F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LLUWSGWFUBCLFI-LJGDZFJRSA-N. The full InChI is InChI=1S/C28H26FNO3S/c1-28(2)24(30-25(31)21(26(30)34-28)17-20-15-9-10-16-22(20)29)27(32)33-23(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,21,23-24,26H,17H2,1-2H3/t21-,24+,26-/m1/s1.
What are the key properties of benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6R)-6-[(2-fluorophenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70547328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).