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

C28H26FNO4S — CID 70547686

IUPACbenzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2(C(O)c3ccccc3F)CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-27(2)24(26(33)34-23(18-11-5-3-6-12-18)19-13-7-4-8-14-19)30-22(31)17-28(30,35-27)25(32)20-15-9-10-16-21(20)29/h3-16,23-25,32H,17H2,1-2H3/t24-,25?,28?/m0/s1
InChIKeyDNRGBZBJFBZZPB-UBWKCHSSSA-N
MW491.58 g/mol
LogP5.01
Rot. Bonds6

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

benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70547686) has the molecular formula C28H26FNO4S and a molecular weight of 491.58 g/mol. Its IUPAC name is benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70547686
Molecular FormulaC28H26FNO4S
Molecular Weight491.58 g/mol
Exact Mass491.16
IUPAC Namebenzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2(C(O)c3ccccc3F)CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-27(2)24(26(33)34-23(18-11-5-3-6-12-18)19-13-7-4-8-14-19)30-22(31)17-28(30,35-27)25(32)20-15-9-10-16-21(20)29/h3-16,23-25,32H,17H2,1-2H3/t24-,25?,28?/m0/s1
InChIKeyDNRGBZBJFBZZPB-UBWKCHSSSA-N
XLogP5.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70547686) is benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2(C(O)c3ccccc3F)CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DNRGBZBJFBZZPB-UBWKCHSSSA-N. The full InChI is InChI=1S/C28H26FNO4S/c1-27(2)24(26(33)34-23(18-11-5-3-6-12-18)19-13-7-4-8-14-19)30-22(31)17-28(30,35-27)25(32)20-15-9-10-16-21(20)29/h3-16,23-25,32H,17H2,1-2H3/t24-,25?,28?/m0/s1.
What are the key properties of benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 491.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-5-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70547686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).