(2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

C18H16BrN3O2S — CID 70576744

IUPAC(2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(Br)C(O)c2cnc3ccccc3c2)[C@H]1C#N
InChIInChI=1S/C18H16BrN3O2S/c1-17(2)13(8-20)22-15(24)18(19,16(22)25-17)14(23)11-7-10-5-3-4-6-12(10)21-9-11/h3-7,9,13-14,16,23H,1-2H3/t13-,14?,16+,18+/m0/s1
InChIKeyASAQDTDXSCYPGD-ZOXOSIKYSA-N
MW418.32 g/mol
LogP2.99
Rot. Bonds2

About (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

(2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 70576744) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID70576744
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name(2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(Br)C(O)c2cnc3ccccc3c2)[C@H]1C#N
InChIInChI=1S/C18H16BrN3O2S/c1-17(2)13(8-20)22-15(24)18(19,16(22)25-17)14(23)11-7-10-5-3-4-6-12(10)21-9-11/h3-7,9,13-14,16,23H,1-2H3/t13-,14?,16+,18+/m0/s1
InChIKeyASAQDTDXSCYPGD-ZOXOSIKYSA-N
XLogP2.99
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 70576744) is (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.
What is the SMILES notation for (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CC1(C)S[C@H]2N(C(=O)[C@]2(Br)C(O)c2cnc3ccccc3c2)[C@H]1C#N.
What is the InChIKey of (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is ASAQDTDXSCYPGD-ZOXOSIKYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-17(2)13(8-20)22-15(24)18(19,16(22)25-17)14(23)11-7-10-5-3-4-6-12(10)21-9-11/h3-7,9,13-14,16,23H,1-2H3/t13-,14?,16+,18+/m0/s1.
What are the key properties of (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
(2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 418.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-bromo-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 70576744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).