2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide

C25H20N2O4 — CID 98304323

IUPAC2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C25H20N2O4/c28-20(12-27-24(30)21-13-5-6-14(8-7-13)22(21)25(27)31)26-15-9-10-17-16-3-1-2-4-18(16)23(29)19(17)11-15/h1-6,9-11,13-14,21-22H,7-8,12H2,(H,26,28)/t13-,14-,21-,22-/m0/s1
InChIKeyRPJDCEXTCQYOSH-WJWAULOUSA-N
MW412.45 g/mol
LogP3.03
Rot. Bonds3

About 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide (PubChem CID 98304323) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide
PubChem CID98304323
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C25H20N2O4/c28-20(12-27-24(30)21-13-5-6-14(8-7-13)22(21)25(27)31)26-15-9-10-17-16-3-1-2-4-18(16)23(29)19(17)11-15/h1-6,9-11,13-14,21-22H,7-8,12H2,(H,26,28)/t13-,14-,21-,22-/m0/s1
InChIKeyRPJDCEXTCQYOSH-WJWAULOUSA-N
XLogP3.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)acetamide
CID 19133815
1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(9-oxofluoren-2-yl)urea
CID 98305346
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 98232283
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304309
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
CID 98378552
1-[(1R)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(9-oxofluoren-2-yl)urea
CID 98305552
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 56507837
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-oxofluoren-2-yl)propanamide
CID 98208570
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide
CID 98511447

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide?
The IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide (CID 98304323) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide is O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1ccc2c(c1)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide?
The InChIKey is RPJDCEXTCQYOSH-WJWAULOUSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-20(12-27-24(30)21-13-5-6-14(8-7-13)22(21)25(27)31)26-15-9-10-17-16-3-1-2-4-18(16)23(29)19(17)11-15/h1-6,9-11,13-14,21-22H,7-8,12H2,(H,26,28)/t13-,14-,21-,22-/m0/s1.
What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide?
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide has a molecular weight of 412.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(9-oxofluoren-2-yl)acetamide is sourced from PubChem (CID 98304323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).