3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide

C27H25F2N3O3 — CID 59323053

IUPAC3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide
SMILESC=Cc1cc(C(=O)NCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C27H25F2N3O3/c1-2-18-11-22(16-26(12-18)32(34)35)27(33)30-9-10-31-17-20-5-8-24(29)14-21(20)15-25(31)13-19-3-6-23(28)7-4-19/h2-8,11-12,14,16,25H,1,9-10,13,15,17H2,(H,30,33)
InChIKeyATSBTGDYKIKNDI-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.92
Rot. Bonds8

About 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide

3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide (PubChem CID 59323053) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide
PubChem CID59323053
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Name3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide
SMILESC=Cc1cc(C(=O)NCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C27H25F2N3O3/c1-2-18-11-22(16-26(12-18)32(34)35)27(33)30-9-10-31-17-20-5-8-24(29)14-21(20)15-25(31)13-19-3-6-23(28)7-4-19/h2-8,11-12,14,16,25H,1,9-10,13,15,17H2,(H,30,33)
InChIKeyATSBTGDYKIKNDI-UHFFFAOYSA-N
XLogP4.92
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide 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

2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine
CID 59323468
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 145489488
[[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propylamino]-(4-nitroanilino)methylidene]molybdenum
CID 145489473
N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
CID 59323256
tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate
CID 59323455
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323162
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
CID 60599573
1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
CID 59323215
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
[2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate
CID 68518846

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide?
The IUPAC name of 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide (CID 59323053) is 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide?
The canonical SMILES for 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide is C=Cc1cc(C(=O)NCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide?
The InChIKey is ATSBTGDYKIKNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-2-18-11-22(16-26(12-18)32(34)35)27(33)30-9-10-31-17-20-5-8-24(29)14-21(20)15-25(31)13-19-3-6-23(28)7-4-19/h2-8,11-12,14,16,25H,1,9-10,13,15,17H2,(H,30,33).
What are the key properties of 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide?
3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide has a molecular weight of 477.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 59323053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).