N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide

C27H20FN3O3 — CID 3423087

IUPACN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cccnc1)c1cccc(F)c1
InChIInChI=1S/C27H20FN3O3/c28-20-9-3-10-21(16-20)30(25(32)19-8-4-13-29-17-19)14-5-15-31-26(33)22-11-1-6-18-7-2-12-23(24(18)22)27(31)34/h1-4,6-13,16-17H,5,14-15H2
InChIKeyCIEVJZBPUKZUBB-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.71
Rot. Bonds6

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide (PubChem CID 3423087) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
PubChem CID3423087
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cccnc1)c1cccc(F)c1
InChIInChI=1S/C27H20FN3O3/c28-20-9-3-10-21(16-20)30(25(32)19-8-4-13-29-17-19)14-5-15-31-26(33)22-11-1-6-18-7-2-12-23(24(18)22)27(31)34/h1-4,6-13,16-17H,5,14-15H2
InChIKeyCIEVJZBPUKZUBB-UHFFFAOYSA-N
XLogP4.71
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
CID 4222452
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide
CID 5031547
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide
CID 5114854
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
2-chloro-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(3-fluorophenyl)benzamide
CID 2342263
N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 43136163
2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
CID 46496504
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
2-[3-[bis(trimethylsilyl)amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 67079769
N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide
CID 3938824
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
CID 5126405
N-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360828

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide (CID 3423087) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide is O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cccnc1)c1cccc(F)c1.
What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is CIEVJZBPUKZUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-20-9-3-10-21(16-20)30(25(32)19-8-4-13-29-17-19)14-5-15-31-26(33)22-11-1-6-18-7-2-12-23(24(18)22)27(31)34/h1-4,6-13,16-17H,5,14-15H2.
What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide?
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(3-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 3423087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).