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

C27H24FN3O2 — CID 25125609

IUPAC[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)N2CC3CC3C2CNc2nc3ccccc3o2)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)
InChIKeyAICXSHPCWRYMJZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.51
Rot. Bonds5

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

[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 25125609) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is [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[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
PubChem CID25125609
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name[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)N2CC3CC3C2CNc2nc3ccccc3o2)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)
InChIKeyAICXSHPCWRYMJZ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of [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 [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (CID 25125609) is [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 [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 [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)N2CC3CC3C2CNc2nc3ccccc3o2)c1.
What is the InChIKey of [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-UHFFFAOYSA-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).
What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
[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 [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 25125609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).