3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide

C24H29FN2O3 — CID 54774834

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CC(c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C24H29FN2O3/c1-3-11-26(12-4-2)20(28)14-19(15-7-9-18(25)10-8-15)27-23(29)21-16-5-6-17(13-16)22(21)24(27)30/h5-10,16-17,19,21-22H,3-4,11-14H2,1-2H3
InChIKeyGTEUXKLJFPUYQO-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.71
Rot. Bonds8

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide (PubChem CID 54774834) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide
PubChem CID54774834
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CC(c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C24H29FN2O3/c1-3-11-26(12-4-2)20(28)14-19(15-7-9-18(25)10-8-15)27-23(29)21-16-5-6-17(13-16)22(21)24(27)30/h5-10,16-17,19,21-22H,3-4,11-14H2,1-2H3
InChIKeyGTEUXKLJFPUYQO-UHFFFAOYSA-N
XLogP3.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide
CID 54775195
(3S)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethyl-3-phenylpropanamide
CID 98304900
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(4-nitrophenyl)propanamide
CID 54775237
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 54774828
(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide
CID 98208662
3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea
CID 50740552
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide
CID 98304373
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 54774900
4-[(4-fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233989
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(3-nitrophenyl)propanamide
CID 54774562

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide (CID 54774834) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide is CCCN(CCC)C(=O)CC(c1ccc(F)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide?
The InChIKey is GTEUXKLJFPUYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-3-11-26(12-4-2)20(28)14-19(15-7-9-18(25)10-8-15)27-23(29)21-16-5-6-17(13-16)22(21)24(27)30/h5-10,16-17,19,21-22H,3-4,11-14H2,1-2H3.
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide has a molecular weight of 412.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N,N-dipropylpropanamide is sourced from PubChem (CID 54774834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).