1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C25H21FN4O5 — CID 4640190

IUPAC1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIInChI=1S/C25H21FN4O5/c26-17-4-3-5-18(13-17)30-24(33)20(23(32)27-25(30)34)12-16-14-29(21-7-2-1-6-19(16)21)15-22(31)28-8-10-35-11-9-28/h1-7,12-14H,8-11,15H2,(H,27,32,34)
InChIKeyRKVWNGUPYNKDSI-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.31
Rot. Bonds4

About 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4640190) has the molecular formula C25H21FN4O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4640190
Molecular FormulaC25H21FN4O5
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC Name1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIInChI=1S/C25H21FN4O5/c26-17-4-3-5-18(13-17)30-24(33)20(23(32)27-25(30)34)12-16-14-29(21-7-2-1-6-19(16)21)15-22(31)28-8-10-35-11-9-28/h1-7,12-14H,8-11,15H2,(H,27,32,34)
InChIKeyRKVWNGUPYNKDSI-UHFFFAOYSA-N
XLogP2.31
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(3-chlorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6212755
1-(2-ethylphenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4272060
(5Z)-1-(furan-2-ylmethyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1321921
6-chloro-3-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 3648769
(5E)-5-[(1-ethylindol-3-yl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7328677
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 2883553
2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1269392
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
(5Z)-1-(3-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990096
N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2290958

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4640190) is 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12.
What is the InChIKey of 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RKVWNGUPYNKDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5/c26-17-4-3-5-18(13-17)30-24(33)20(23(32)27-25(30)34)12-16-14-29(21-7-2-1-6-19(16)21)15-22(31)28-8-10-35-11-9-28/h1-7,12-14H,8-11,15H2,(H,27,32,34).
What are the key properties of 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 476.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4640190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).