[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H22N6O2 — CID 118939673

IUPAC[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1[C@@H]2C[C@@H](Nc3nc4ccccc4o3)[C@H](C2)N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H22N6O2/c1-14-15-12-18(27-23-26-17-7-3-5-9-21(17)31-23)20(13-15)28(14)22(30)16-6-2-4-8-19(16)29-24-10-11-25-29/h2-11,14-15,18,20H,12-13H2,1H3,(H,26,27)/t14-,15-,18-,20+/m1/s1
InChIKeyYXECBZQGANRXLZ-CWLMSFPYSA-N
MW414.47 g/mol
LogP3.51
Rot. Bonds4

About [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118939673) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118939673
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1[C@@H]2C[C@@H](Nc3nc4ccccc4o3)[C@H](C2)N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H22N6O2/c1-14-15-12-18(27-23-26-17-7-3-5-9-21(17)31-23)20(13-15)28(14)22(30)16-6-2-4-8-19(16)29-24-10-11-25-29/h2-11,14-15,18,20H,12-13H2,1H3,(H,26,27)/t14-,15-,18-,20+/m1/s1
InChIKeyYXECBZQGANRXLZ-CWLMSFPYSA-N
XLogP3.51
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118939673) is [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1[C@@H]2C[C@@H](Nc3nc4ccccc4o3)[C@H](C2)N1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YXECBZQGANRXLZ-CWLMSFPYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14-15-12-18(27-23-26-17-7-3-5-9-21(17)31-23)20(13-15)28(14)22(30)16-6-2-4-8-19(16)29-24-10-11-25-29/h2-11,14-15,18,20H,12-13H2,1H3,(H,26,27)/t14-,15-,18-,20+/m1/s1.
What are the key properties of [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 414.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118939673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).