(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C18H16N4O2 — CID 98349534

IUPAC(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(O)[C@@H]2C
InChIInChI=1S/C18H16N4O2/c1-11-14(13-6-4-3-5-7-13)16(8-19,9-20)17(10-21)12(2)18(11,24)22-15(17)23/h3-7,11-12,14,24H,1-2H3,(H,22,23)/t11-,12+,14-,17-,18-/m0/s1
InChIKeyAZXRGFZUTBOBIM-XSSYPUMDSA-N
MW320.35 g/mol
LogP1.42
Rot. Bonds1

About (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 98349534) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID98349534
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(O)[C@@H]2C
InChIInChI=1S/C18H16N4O2/c1-11-14(13-6-4-3-5-7-13)16(8-19,9-20)17(10-21)12(2)18(11,24)22-15(17)23/h3-7,11-12,14,24H,1-2H3,(H,22,23)/t11-,12+,14-,17-,18-/m0/s1
InChIKeyAZXRGFZUTBOBIM-XSSYPUMDSA-N
XLogP1.42
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 98349534) is (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(O)[C@@H]2C.
What is the InChIKey of (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is AZXRGFZUTBOBIM-XSSYPUMDSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11-14(13-6-4-3-5-7-13)16(8-19,9-20)17(10-21)12(2)18(11,24)22-15(17)23/h3-7,11-12,14,24H,1-2H3,(H,22,23)/t11-,12+,14-,17-,18-/m0/s1.
What are the key properties of (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
(1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 320.35 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,8R)-5-hydroxy-4,8-dimethyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 98349534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).