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

C28H26FNO4S — CID 70545297

IUPACbenzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@@H](C(O)c3ccccc3F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-28(2)24(27(33)34-23(17-11-5-3-6-12-17)18-13-7-4-8-14-18)30-25(32)21(26(30)35-28)22(31)19-15-9-10-16-20(19)29/h3-16,21-24,26,31H,1-2H3/t21-,22?,24-,26+/m0/s1
InChIKeyFVWHVYFJBRNXNT-GFCJZCFOSA-N
MW491.58 g/mol
LogP4.87
Rot. Bonds6

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

benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70545297) has the molecular formula C28H26FNO4S and a molecular weight of 491.58 g/mol. Its IUPAC name is benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70545297
Molecular FormulaC28H26FNO4S
Molecular Weight491.58 g/mol
Exact Mass491.16
IUPAC Namebenzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@@H](C(O)c3ccccc3F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-28(2)24(27(33)34-23(17-11-5-3-6-12-17)18-13-7-4-8-14-18)30-25(32)21(26(30)35-28)22(31)19-15-9-10-16-20(19)29/h3-16,21-24,26,31H,1-2H3/t21-,22?,24-,26+/m0/s1
InChIKeyFVWHVYFJBRNXNT-GFCJZCFOSA-N
XLogP4.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70545297) is benzhydryl (2S,5R,6S)-6-[(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,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@@H](C(O)c3ccccc3F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FVWHVYFJBRNXNT-GFCJZCFOSA-N. The full InChI is InChI=1S/C28H26FNO4S/c1-28(2)24(27(33)34-23(17-11-5-3-6-12-17)18-13-7-4-8-14-18)30-25(32)21(26(30)35-28)22(31)19-15-9-10-16-20(19)29/h3-16,21-24,26,31H,1-2H3/t21-,22?,24-,26+/m0/s1.
What are the key properties of benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6S)-6-[(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 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6S)-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70545297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).