N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

C26H17F2N3O2 — CID 6903945

IUPACN-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESO=C(N/N=C/c1c(F)cccc1F)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C26H17F2N3O2/c27-21-7-3-8-22(28)20(21)14-29-30-25(32)18-12-10-16(11-13-18)15-31-23-9-2-5-17-4-1-6-19(24(17)23)26(31)33/h1-14H,15H2,(H,30,32)/b29-14+
InChIKeyOLAYSPVTEHLMPF-IPPBACCNSA-N
MW441.44 g/mol
LogP5.04
Rot. Bonds5

About N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (PubChem CID 6903945) has the molecular formula C26H17F2N3O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
PubChem CID6903945
Molecular FormulaC26H17F2N3O2
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC NameN-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESO=C(N/N=C/c1c(F)cccc1F)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C26H17F2N3O2/c27-21-7-3-8-22(28)20(21)14-29-30-25(32)18-12-10-16(11-13-18)15-31-23-9-2-5-17-4-1-6-19(24(17)23)26(31)33/h1-14H,15H2,(H,30,32)/b29-14+
InChIKeyOLAYSPVTEHLMPF-IPPBACCNSA-N
XLogP5.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4575869
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 135580234
4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 3952663
N-[(3,4-dichlorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4539085
N-[(4-cyanophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 3655735
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903993
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 2343026
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4286600
N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4021962
1-[(4-iodophenyl)methyl]benzo[cd]indol-2-one
CID 65491106
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 139951393

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (CID 6903945) is N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is O=C(N/N=C/c1c(F)cccc1F)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The InChIKey is OLAYSPVTEHLMPF-IPPBACCNSA-N. The full InChI is InChI=1S/C26H17F2N3O2/c27-21-7-3-8-22(28)20(21)14-29-30-25(32)18-12-10-16(11-13-18)15-31-23-9-2-5-17-4-1-6-19(24(17)23)26(31)33/h1-14H,15H2,(H,30,32)/b29-14+.
What are the key properties of N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide has a molecular weight of 441.44 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is sourced from PubChem (CID 6903945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).