3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide

C26H21ClN4O3 — CID 54774936

IUPAC3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide
SMILESO=C(CC(c1ccccc1Cl)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C26H21ClN4O3/c27-18-4-2-1-3-17(18)21(31-25(33)23-14-5-6-15(11-14)24(23)26(31)34)13-22(32)30-16-7-8-19-20(12-16)29-10-9-28-19/h1-10,12,14-15,21,23-24H,11,13H2,(H,30,32)
InChIKeyVUVXDGZXRSWCTI-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.16
Rot. Bonds5

About 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide

3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide (PubChem CID 54774936) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide
PubChem CID54774936
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide
SMILESO=C(CC(c1ccccc1Cl)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C26H21ClN4O3/c27-18-4-2-1-3-17(18)21(31-25(33)23-14-5-6-15(11-14)24(23)26(31)34)13-22(32)30-16-7-8-19-20(12-16)29-10-9-28-19/h1-10,12,14-15,21,23-24H,11,13H2,(H,30,32)
InChIKeyVUVXDGZXRSWCTI-UHFFFAOYSA-N
XLogP4.16
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-hydroxyphenyl)propanamide
CID 54774895
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-quinoxalin-6-ylpropanamide
CID 54775083
3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-3-ylpropanamide
CID 54774919
3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-hydroxyphenyl)propanamide
CID 54774888
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinoxalin-6-ylpropanamide
CID 98123597
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 54774894
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
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide
CID 50740495
3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774573
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide
CID 54774639
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-6-ylpropanamide
CID 98123588

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide?
The IUPAC name of 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide (CID 54774936) is 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide?
The canonical SMILES for 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide is O=C(CC(c1ccccc1Cl)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2nccnc2c1.
What is the InChIKey of 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide?
The InChIKey is VUVXDGZXRSWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c27-18-4-2-1-3-17(18)21(31-25(33)23-14-5-6-15(11-14)24(23)26(31)34)13-22(32)30-16-7-8-19-20(12-16)29-10-9-28-19/h1-10,12,14-15,21,23-24H,11,13H2,(H,30,32).
What are the key properties of 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide?
3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide has a molecular weight of 472.93 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-quinoxalin-6-ylpropanamide is sourced from PubChem (CID 54774936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).