1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione

C80H92F3N13O12 — CID 158391420

IUPAC1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1CCCC1CN1C(=O)CC(=O)N(CCc2ccc(F)cc2)C1=O.O=C1CC(=O)N(CCN2CCCC2)C(=O)N1CCc1ccc(F)cc1.O=C1CC(=O)N(CCN2CCCCC2)C(=O)N1CCc1ccc(F)cc1.O=C1CC(=O)N(CCc2c[nH]c3ccccc23)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H22N4O3.2C19H24FN3O3.C18H22FN3O3/c29-22-13-23(30)28(12-10-17-15-26-21-8-4-2-6-19(17)21)24(31)27(22)11-9-16-14-25-20-7-3-1-5-18(16)20;1-2-21-10-3-4-16(21)13-23-18(25)12-17(24)22(19(23)26)11-9-14-5-7-15(20)8-6-14;20-16-6-4-15(5-7-16)8-11-22-17(24)14-18(25)23(19(22)26)13-12-21-9-2-1-3-10-21;19-15-5-3-14(4-6-15)7-10-21-16(23)13-17(24)22(18(21)25)12-11-20-8-1-2-9-20/h1-8,14-15,25-26H,9-13H2;5-8,16H,2-4,9-13H2,1H3;4-7H,1-3,8-14H2;3-6H,1-2,7-13H2
InChIKeyGWZXDWHUPNMMJP-UHFFFAOYSA-N
MW1484.69 g/mol
LogP9.33
Rot. Bonds24

About 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione

1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 158391420) has the molecular formula C80H92F3N13O12 and a molecular weight of 1484.69 g/mol. Its IUPAC name is 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID158391420
Molecular FormulaC80H92F3N13O12
Molecular Weight1484.69 g/mol
Exact Mass1483.69
IUPAC Name1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1CCCC1CN1C(=O)CC(=O)N(CCc2ccc(F)cc2)C1=O.O=C1CC(=O)N(CCN2CCCC2)C(=O)N1CCc1ccc(F)cc1.O=C1CC(=O)N(CCN2CCCCC2)C(=O)N1CCc1ccc(F)cc1.O=C1CC(=O)N(CCc2c[nH]c3ccccc23)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H22N4O3.2C19H24FN3O3.C18H22FN3O3/c29-22-13-23(30)28(12-10-17-15-26-21-8-4-2-6-19(17)21)24(31)27(22)11-9-16-14-25-20-7-3-1-5-18(16)20;1-2-21-10-3-4-16(21)13-23-18(25)12-17(24)22(19(23)26)11-9-14-5-7-15(20)8-6-14;20-16-6-4-15(5-7-16)8-11-22-17(24)14-18(25)23(19(22)26)13-12-21-9-2-1-3-10-21;19-15-5-3-14(4-6-15)7-10-21-16(23)13-17(24)22(18(21)25)12-11-20-8-1-2-9-20/h1-8,14-15,25-26H,9-13H2;5-8,16H,2-4,9-13H2,1H3;4-7H,1-3,8-14H2;3-6H,1-2,7-13H2
InChIKeyGWZXDWHUPNMMJP-UHFFFAOYSA-N
XLogP9.33
TPSA272.06 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.69
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 73354247
5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;5-(2-fluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;5-(8-fluoro-5-methylpyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;5-(9-fluoro-5-methylpyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5H-pyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole
CID 157145350
6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 157312238
3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
CID 157413788
6-fluoro-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;4-(1H-indol-3-yl)-N-methylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 157598311
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;3-[(6aR,9S,10aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-amine;3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea;methane
CID 158028376
3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
CID 158600281
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]ethanone;bis(1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one)
CID 159206607
5-[5-(2,2-difluoroethyl)pyrido[4,3-b]indol-7-yl]-1H-pyridin-2-one;5-[5-(2-fluoroethyl)pyrido[4,3-b]indol-7-yl]-1H-pyridin-2-one;8-fluoro-5-methyl-7-pyridin-3-ylpyrido[4,3-b]indole;9-fluoro-5-methyl-7-pyridin-3-ylpyrido[4,3-b]indole;5-(5-methylpyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;5-(5H-pyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-1H-pyridin-2-one
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6-fluoro-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 160524766
5-[5-(2,2-difluoroethyl)pyrido[4,3-b]indol-7-yl]-1H-pyridin-2-one;5-(8,9-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;5-[5-(2-fluoroethyl)pyrido[4,3-b]indol-7-yl]-1H-pyridin-2-one;9-fluoro-5-methyl-7-pyridin-3-ylpyrido[4,3-b]indole;5-(4-fluoro-5-methylpyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;5-(5-methylpyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;5-(5H-pyrido[4,3-b]indol-7-yl)-1H-pyridin-2-one;5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-1H-pyridin-2-one
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1-[4-(6-fluoro-1H-indol-4-yl)piperazin-1-yl]ethanone;7-(1H-indol-4-yl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one;4-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-4-yl]piperazin-1-yl]ethanone
CID 160850891

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione (CID 158391420) is 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione is CCN1CCCC1CN1C(=O)CC(=O)N(CCc2ccc(F)cc2)C1=O.O=C1CC(=O)N(CCN2CCCC2)C(=O)N1CCc1ccc(F)cc1.O=C1CC(=O)N(CCN2CCCCC2)C(=O)N1CCc1ccc(F)cc1.O=C1CC(=O)N(CCc2c[nH]c3ccccc23)C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GWZXDWHUPNMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3.2C19H24FN3O3.C18H22FN3O3/c29-22-13-23(30)28(12-10-17-15-26-21-8-4-2-6-19(17)21)24(31)27(22)11-9-16-14-25-20-7-3-1-5-18(16)20;1-2-21-10-3-4-16(21)13-23-18(25)12-17(24)22(19(23)26)11-9-14-5-7-15(20)8-6-14;20-16-6-4-15(5-7-16)8-11-22-17(24)14-18(25)23(19(22)26)13-12-21-9-2-1-3-10-21;19-15-5-3-14(4-6-15)7-10-21-16(23)13-17(24)22(18(21)25)12-11-20-8-1-2-9-20/h1-8,14-15,25-26H,9-13H2;5-8,16H,2-4,9-13H2,1H3;4-7H,1-3,8-14H2;3-6H,1-2,7-13H2.
What are the key properties of 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione?
1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 1484.69 g/mol, XLogP of 9.33, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(1H-indol-3-yl)ethyl]-1,3-diazinane-2,4,6-trione;1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)-1,3-diazinane-2,4,6-trione;1-[2-(4-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 158391420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).