2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide

C26H21FN4O3 — CID 4001596

IUPAC2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C26H21FN4O3/c27-18-4-3-5-19(11-18)29-22(32)14-30-13-17(20-6-1-2-7-21(20)30)12-28-31-25(33)23-15-8-9-16(10-15)24(23)26(31)34/h1-9,11-13,15-16,23-24H,10,14H2,(H,29,32)
InChIKeyOUFUKHNXHWGYHM-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.56
Rot. Bonds5

About 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide

2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 4001596) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID4001596
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C26H21FN4O3/c27-18-4-3-5-19(11-18)29-22(32)14-30-13-17(20-6-1-2-7-21(20)30)12-28-31-25(33)23-15-8-9-16(10-15)24(23)26(31)34/h1-9,11-13,15-16,23-24H,10,14H2,(H,29,32)
InChIKeyOUFUKHNXHWGYHM-UHFFFAOYSA-N
XLogP3.56
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide
CID 3958131
(1R,2S,6R,7R)-4-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413737
(1S,2S,6R,7S)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22525385
(1R,2S,6S,7R)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160787
(1R,2S,6R,7R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98101385
2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 5017396
(1R,2S,6R,7R)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410600
(2S)-2-[3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]indol-1-yl]propanoic acid
CID 126414458
17-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3471568
2-(3-formylindol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21380516
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
2-[2,6-dichloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126411408

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide (CID 4001596) is 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide is O=C(Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21)Nc1cccc(F)c1.
What is the InChIKey of 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is OUFUKHNXHWGYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c27-18-4-3-5-19(11-18)29-22(32)14-30-13-17(20-6-1-2-7-21(20)30)12-28-31-25(33)23-15-8-9-16(10-15)24(23)26(31)34/h1-9,11-13,15-16,23-24H,10,14H2,(H,29,32).
What are the key properties of 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 456.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 4001596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).