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

C27H24FN3O2 — CID 59369885

IUPAC[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cccc(F)c2)c(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2nc3ccccc3o2)c1
InChIInChI=1S/C27H24FN3O2/c1-16-9-10-20(17-5-4-6-19(28)12-17)22(11-16)26(32)31-15-18-13-21(18)24(31)14-29-27-30-23-7-2-3-8-25(23)33-27/h2-12,18,21,24H,13-15H2,1H3,(H,29,30)/t18-,21-,24-/m1/s1
InChIKeyAICXSHPCWRYMJZ-MEKIYTOJSA-N
MW441.51 g/mol
LogP5.51
Rot. Bonds5

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

[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 59369885) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
PubChem CID59369885
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cccc(F)c2)c(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2nc3ccccc3o2)c1
InChIInChI=1S/C27H24FN3O2/c1-16-9-10-20(17-5-4-6-19(28)12-17)22(11-16)26(32)31-15-18-13-21(18)24(31)14-29-27-30-23-7-2-3-8-25(23)33-27/h2-12,18,21,24H,13-15H2,1H3,(H,29,30)/t18-,21-,24-/m1/s1
InChIKeyAICXSHPCWRYMJZ-MEKIYTOJSA-N
XLogP5.51
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [(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) is [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is Cc1ccc(-c2cccc(F)c2)c(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNc2nc3ccccc3o2)c1.
What is the InChIKey of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The InChIKey is AICXSHPCWRYMJZ-MEKIYTOJSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-16-9-10-20(17-5-4-6-19(28)12-17)22(11-16)26(32)31-15-18-13-21(18)24(31)14-29-27-30-23-7-2-3-8-25(23)33-27/h2-12,18,21,24H,13-15H2,1H3,(H,29,30)/t18-,21-,24-/m1/s1.
What are the key properties of [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
[(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone has a molecular weight of 441.51 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 59369885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).