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

C28H26FN3O5 — CID 126412095

IUPAC2-[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
SMILESC=CCc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(OC)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C28H26FN3O5/c1-3-6-19-11-16(14-30-32-27(34)24-17-9-10-18(13-17)25(24)28(32)35)12-22(36-2)26(19)37-15-23(33)31-21-8-5-4-7-20(21)29/h3-5,7-12,14,17-18,24-25H,1,6,13,15H2,2H3,(H,31,33)/t17-,18-,24-,25+/m0/s1
InChIKeyVKOBKYZMNNXZDA-AMIJONBRSA-N
MW503.53 g/mol
LogP3.72
Rot. Bonds9

About 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

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 (PubChem CID 126412095) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126412095
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name2-[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
SMILESC=CCc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(OC)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C28H26FN3O5/c1-3-6-19-11-16(14-30-32-27(34)24-17-9-10-18(13-17)25(24)28(32)35)12-22(36-2)26(19)37-15-23(33)31-21-8-5-4-7-20(21)29/h3-5,7-12,14,17-18,24-25H,1,6,13,15H2,2H3,(H,31,33)/t17-,18-,24-,25+/m0/s1
InChIKeyVKOBKYZMNNXZDA-AMIJONBRSA-N
XLogP3.72
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[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 with MolForge

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Related Compounds

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-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 4655580
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
CID 3600505
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126359804
(1R,2R,6S,7R)-4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411806
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407348
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
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-nitrophenoxy]-N-phenylacetamide
CID 126413512
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
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
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408383
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(OC)c1OCC(=O)Nc1ccccc1F.
What is the InChIKey of 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?
The InChIKey is VKOBKYZMNNXZDA-AMIJONBRSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-3-6-19-11-16(14-30-32-27(34)24-17-9-10-18(13-17)25(24)28(32)35)12-22(36-2)26(19)37-15-23(33)31-21-8-5-4-7-20(21)29/h3-5,7-12,14,17-18,24-25H,1,6,13,15H2,2H3,(H,31,33)/t17-,18-,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126412095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).