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

C17H14N4O2 — CID 930319

IUPAC(1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESC[C@@H]1[C@@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2
InChIInChI=1S/C17H14N4O2/c1-11-16(10-20)14(22)21-17(11,23)7-13(15(16,8-18)9-19)12-5-3-2-4-6-12/h2-6,11,13,23H,7H2,1H3,(H,21,22)/t11-,13+,16-,17-/m0/s1
InChIKeyCDQRUXMHJJPZRU-LPOXYFBYSA-N
MW306.32 g/mol
LogP1.17
Rot. Bonds1

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

(1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 930319) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name(1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID930319
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name(1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESC[C@@H]1[C@@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2
InChIInChI=1S/C17H14N4O2/c1-11-16(10-20)14(22)21-17(11,23)7-13(15(16,8-18)9-19)12-5-3-2-4-6-12/h2-6,11,13,23H,7H2,1H3,(H,21,22)/t11-,13+,16-,17-/m0/s1
InChIKeyCDQRUXMHJJPZRU-LPOXYFBYSA-N
XLogP1.17
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S,5S,8R)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98349352
(1R,3S,5R,8R)-5-hydroxy-3-(4-methoxyphenyl)-8-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343380
(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
(1R,4S,7S,8R)-1-hydroxy-3-oxo-8-phenyl-7-propyl-2-azabicyclo[2.2.2]octane-4,5,5-tricarbonitrile
CID 671886
(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98342007
4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 3780614
(1S,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98131534
(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98054542
(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98055413
(1R,3R,4R,5R)-5-hydroxy-3-(4-methoxyphenyl)-4-methyl-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98343456
1,6-dicyano-4-hydroxy-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 609701
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
CID 69303844

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 930319) is (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is C[C@@H]1[C@@]2(O)C[C@H](c3ccccc3)C(C#N)(C#N)[C@]1(C#N)C(=O)N2.
What is the InChIKey of (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is CDQRUXMHJJPZRU-LPOXYFBYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-16(10-20)14(22)21-17(11,23)7-13(15(16,8-18)9-19)12-5-3-2-4-6-12/h2-6,11,13,23H,7H2,1H3,(H,21,22)/t11-,13+,16-,17-/m0/s1.
What are the key properties of (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
(1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 306.32 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,8S)-5-hydroxy-8-methyl-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 930319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).