3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone

C16H20F2N2O — CID 107120588

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
SMILESNc1cc(F)cc(C(=O)N2CCC3CCCCC3C2)c1F
InChIInChI=1S/C16H20F2N2O/c17-12-7-13(15(18)14(19)8-12)16(21)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,19H2
InChIKeyYACYEVBBVHICPI-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.20
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone (PubChem CID 107120588) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
PubChem CID107120588
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
SMILESNc1cc(F)cc(C(=O)N2CCC3CCCCC3C2)c1F
InChIInChI=1S/C16H20F2N2O/c17-12-7-13(15(18)14(19)8-12)16(21)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,19H2
InChIKeyYACYEVBBVHICPI-UHFFFAOYSA-N
XLogP3.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
N-[1-(3-amino-2,5-difluorobenzoyl)piperidin-3-yl]acetamide
CID 107120711
(3-amino-2,5-difluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107120978
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
CID 107121117
(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107121163
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328
(3-amino-2,5-difluorophenyl)-(3-cyclopropyl-3-hydroxyazetidin-1-yl)methanone
CID 107210357

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone (CID 107120588) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone is Nc1cc(F)cc(C(=O)N2CCC3CCCCC3C2)c1F.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone?
The InChIKey is YACYEVBBVHICPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c17-12-7-13(15(18)14(19)8-12)16(21)20-6-5-10-3-1-2-4-11(10)9-20/h7-8,10-11H,1-6,9,19H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone has a molecular weight of 294.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone is sourced from PubChem (CID 107120588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).