2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

C24H20FN3O4 — CID 126405728

IUPAC2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccccc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1F
InChIInChI=1S/C24H20FN3O4/c25-17-6-2-3-7-18(17)27-20(29)13-32-19-8-4-1-5-16(19)12-26-28-23(30)21-14-9-10-15(11-14)22(21)24(28)31/h1-10,12,14-15,21-22H,11,13H2,(H,27,29)/t14-,15-,21-,22+/m0/s1
InChIKeyANPVWJUUUZOVTO-YKTUVVHCSA-N
MW433.44 g/mol
LogP2.98
Rot. Bonds6

About 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126405728) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID126405728
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(COc1ccccc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1F
InChIInChI=1S/C24H20FN3O4/c25-17-6-2-3-7-18(17)27-20(29)13-32-19-8-4-1-5-16(19)12-26-28-23(30)21-14-9-10-15(11-14)22(21)24(28)31/h1-10,12,14-15,21-22H,11,13H2,(H,27,29)/t14-,15-,21-,22+/m0/s1
InChIKeyANPVWJUUUZOVTO-YKTUVVHCSA-N
XLogP2.98
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.98
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'}

Analyze 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 3669218
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126410435
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126412095
(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
2-[2-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetonitrile
CID 98160859
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126407749
2-[2,3-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126414502
4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2899938
2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5107308
(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763676
3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3889418
(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536060

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126405728) is 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccccc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1F.
What is the InChIKey of 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is ANPVWJUUUZOVTO-YKTUVVHCSA-N. The full InChI is InChI=1S/C24H20FN3O4/c25-17-6-2-3-7-18(17)27-20(29)13-32-19-8-4-1-5-16(19)12-26-28-23(30)21-14-9-10-15(11-14)22(21)24(28)31/h1-10,12,14-15,21-22H,11,13H2,(H,27,29)/t14-,15-,21-,22+/m0/s1.
What are the key properties of 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 433.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126405728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).