[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H22N6O2 — CID 149409707

IUPAC[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1[C@@H]2CN(C(=O)c3ccccc3-n3nccn3)[C@H](CNc3nc4ccccc4o3)[C@H]12
InChIInChI=1S/C23H22N6O2/c1-14-16-13-28(22(30)15-6-2-4-8-18(15)29-25-10-11-26-29)19(21(14)16)12-24-23-27-17-7-3-5-9-20(17)31-23/h2-11,14,16,19,21H,12-13H2,1H3,(H,24,27)/t14-,16+,19-,21-/m1/s1
InChIKeyYQZWBBRGPKZTKM-JNRLJJHESA-N
MW414.47 g/mol
LogP3.23
Rot. Bonds5

About [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 149409707) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID149409707
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1[C@@H]2CN(C(=O)c3ccccc3-n3nccn3)[C@H](CNc3nc4ccccc4o3)[C@H]12
InChIInChI=1S/C23H22N6O2/c1-14-16-13-28(22(30)15-6-2-4-8-18(15)29-25-10-11-26-29)19(21(14)16)12-24-23-27-17-7-3-5-9-20(17)31-23/h2-11,14,16,19,21H,12-13H2,1H3,(H,24,27)/t14-,16+,19-,21-/m1/s1
InChIKeyYQZWBBRGPKZTKM-JNRLJJHESA-N
XLogP3.23
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 118320054
[(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
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405506
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123168405
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123445656
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118320169
[3,4-difluoro-2-(triazol-2-yl)phenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123151061
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
CID 123275655
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123842138
[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
CID 59369885
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320120
[(2S)-2-[(1,3-benzoxazol-2-ylamino)methyl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67090515

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 149409707) is [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1[C@@H]2CN(C(=O)c3ccccc3-n3nccn3)[C@H](CNc3nc4ccccc4o3)[C@H]12.
What is the InChIKey of [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YQZWBBRGPKZTKM-JNRLJJHESA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14-16-13-28(22(30)15-6-2-4-8-18(15)29-25-10-11-26-29)19(21(14)16)12-24-23-27-17-7-3-5-9-20(17)31-23/h2-11,14,16,19,21H,12-13H2,1H3,(H,24,27)/t14-,16+,19-,21-/m1/s1.
What are the key properties of [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 414.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 149409707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).