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

C27H23F2N3O2 — CID 25125610

IUPAC[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cc(F)cc(F)c2)c(C(=O)N2CC3CC3C2CNc2nc3ccccc3o2)c1
InChIInChI=1S/C27H23F2N3O2/c1-15-6-7-20(16-9-18(28)12-19(29)10-16)22(8-15)26(33)32-14-17-11-21(17)24(32)13-30-27-31-23-4-2-3-5-25(23)34-27/h2-10,12,17,21,24H,11,13-14H2,1H3,(H,30,31)
InChIKeyNTVHITHZBWGDIB-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.65
Rot. Bonds5

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

[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone (PubChem CID 25125610) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone
PubChem CID25125610
Molecular FormulaC27H23F2N3O2
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cc(F)cc(F)c2)c(C(=O)N2CC3CC3C2CNc2nc3ccccc3o2)c1
InChIInChI=1S/C27H23F2N3O2/c1-15-6-7-20(16-9-18(28)12-19(29)10-16)22(8-15)26(33)32-14-17-11-21(17)24(32)13-30-27-31-23-4-2-3-5-25(23)34-27/h2-10,12,17,21,24H,11,13-14H2,1H3,(H,30,31)
InChIKeyNTVHITHZBWGDIB-UHFFFAOYSA-N
XLogP5.65
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,5-difluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone (CID 25125610) is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone is Cc1ccc(-c2cc(F)cc(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-(3,5-difluorophenyl)-5-methylphenyl]methanone?
The InChIKey is NTVHITHZBWGDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c1-15-6-7-20(16-9-18(28)12-19(29)10-16)22(8-15)26(33)32-14-17-11-21(17)24(32)13-30-27-31-23-4-2-3-5-25(23)34-27/h2-10,12,17,21,24H,11,13-14H2,1H3,(H,30,31).
What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone?
[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-(3,5-difluorophenyl)-5-methylphenyl]methanone has a molecular weight of 459.50 g/mol, XLogP of 5.65, 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-(3,5-difluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 25125610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).