2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile

C23H23N3O2 — CID 91065803

IUPAC2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2OC(=O)N[C@H]2C[C@@H]1C
InChIInChI=1S/C23H23N3O2/c1-14-11-21-22(28-23(27)26-21)19(15(14)2)10-9-18-8-7-17(13-25-18)20-6-4-3-5-16(20)12-24/h3-10,13-15,19,21-22H,11H2,1-2H3,(H,26,27)/t14-,15+,19-,21-,22+/m0/s1
InChIKeyYAKQKJNSHOTGAH-AINIZBMHSA-N
MW373.46 g/mol
LogP4.40
Rot. Bonds3

About 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 91065803) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID91065803
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2OC(=O)N[C@H]2C[C@@H]1C
InChIInChI=1S/C23H23N3O2/c1-14-11-21-22(28-23(27)26-21)19(15(14)2)10-9-18-8-7-17(13-25-18)20-6-4-3-5-16(20)12-24/h3-10,13-15,19,21-22H,11H2,1-2H3,(H,26,27)/t14-,15+,19-,21-,22+/m0/s1
InChIKeyYAKQKJNSHOTGAH-AINIZBMHSA-N
XLogP4.40
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 91065803) is 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2OC(=O)N[C@H]2C[C@@H]1C.
What is the InChIKey of 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is YAKQKJNSHOTGAH-AINIZBMHSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-14-11-21-22(28-23(27)26-21)19(15(14)2)10-9-18-8-7-17(13-25-18)20-6-4-3-5-16(20)12-24/h3-10,13-15,19,21-22H,11H2,1-2H3,(H,26,27)/t14-,15+,19-,21-,22+/m0/s1.
What are the key properties of 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 91065803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).