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

C26H23N3O4 — CID 98305346

IUPAC1-[(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
SMILESC[C@H](NC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C26H23N3O4/c1-13(29-24(31)21-14-6-7-15(9-8-14)22(21)25(29)32)27-26(33)28-16-10-11-18-17-4-2-3-5-19(17)23(30)20(18)12-16/h2-7,10-15,21-22H,8-9H2,1H3,(H2,27,28,33)/t13-,14+,15+,21+,22+/m1/s1
InChIKeyRUABZQXNPCHKQK-DMFDPQPSSA-N
MW441.49 g/mol
LogP3.56
Rot. Bonds3

About 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

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 (PubChem CID 98305346) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID98305346
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name1-[(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
SMILESC[C@H](NC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C26H23N3O4/c1-13(29-24(31)21-14-6-7-15(9-8-14)22(21)25(29)32)27-26(33)28-16-10-11-18-17-4-2-3-5-19(17)23(30)20(18)12-16/h2-7,10-15,21-22H,8-9H2,1H3,(H2,27,28,33)/t13-,14+,15+,21+,22+/m1/s1
InChIKeyRUABZQXNPCHKQK-DMFDPQPSSA-N
XLogP3.56
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259042
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
1-(4-bromophenyl)-3-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 98305304
1-(4-chlorophenyl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)ethyl]urea
CID 53276983
(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
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
1-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-pyridin-2-ylurea
CID 98230803
1-(4-chlorophenyl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 19164068
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)acetamide
CID 19133815
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide
CID 54775181
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 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?
The InChIKey is RUABZQXNPCHKQK-DMFDPQPSSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-13(29-24(31)21-14-6-7-15(9-8-14)22(21)25(29)32)27-26(33)28-16-10-11-18-17-4-2-3-5-19(17)23(30)20(18)12-16/h2-7,10-15,21-22H,8-9H2,1H3,(H2,27,28,33)/t13-,14+,15+,21+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98305346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).