5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

C24H21F2N3O3 — CID 54692338

IUPAC5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
SMILESO=C1c2c(O)c3n(c2CCN1Cc1ccc(F)cc1)CCN(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C24H21F2N3O3/c25-17-5-1-15(2-6-17)13-27-10-9-19-20(23(27)31)22(30)21-24(32)28(11-12-29(19)21)14-16-3-7-18(26)8-4-16/h1-8,30H,9-14H2
InChIKeyNTTUMYMTBLZNRC-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.33
Rot. Bonds4

About 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione (PubChem CID 54692338) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione.

Molecular Properties

Compound Name5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
PubChem CID54692338
Molecular FormulaC24H21F2N3O3
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
SMILESO=C1c2c(O)c3n(c2CCN1Cc1ccc(F)cc1)CCN(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C24H21F2N3O3/c25-17-5-1-15(2-6-17)13-27-10-9-19-20(23(27)31)22(30)21-24(32)28(11-12-29(19)21)14-16-3-7-18(26)8-4-16/h1-8,30H,9-14H2
InChIKeyNTTUMYMTBLZNRC-UHFFFAOYSA-N
XLogP3.33
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-4-ylmethyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692348
(12R)-11-ethyl-5-[(4-fluorophenyl)methyl]-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692386
11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692335
7-(azepan-1-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692293
10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione
CID 59442495
6-azido-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54725389
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692389
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-methylpropoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54685052
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54690884
7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692300
4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione
CID 54681870

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The IUPAC name of 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione (CID 54692338) is 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione.
What is the SMILES notation for 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The canonical SMILES for 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione is O=C1c2c(O)c3n(c2CCN1Cc1ccc(F)cc1)CCN(Cc1ccc(F)cc1)C3=O.
What is the InChIKey of 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
The InChIKey is NTTUMYMTBLZNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c25-17-5-1-15(2-6-17)13-27-10-9-19-20(23(27)31)22(30)21-24(32)28(11-12-29(19)21)14-16-3-7-18(26)8-4-16/h1-8,30H,9-14H2.
What are the key properties of 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione?
5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione has a molecular weight of 437.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione is sourced from PubChem (CID 54692338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).