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

C23H21FN4O3 — CID 54692348

IUPAC11-[(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
SMILESO=C1c2c(O)c3n(c2CCN1Cc1ccncc1)CCN(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C23H21FN4O3/c24-17-3-1-15(2-4-17)13-27-11-12-28-18-7-10-26(14-16-5-8-25-9-6-16)22(30)19(18)21(29)20(28)23(27)31/h1-6,8-9,29H,7,10-14H2
InChIKeyNYEZKWPGSKWPDM-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.58
Rot. Bonds4

About 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

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 (PubChem CID 54692348) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[(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
PubChem CID54692348
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name11-[(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
SMILESO=C1c2c(O)c3n(c2CCN1Cc1ccncc1)CCN(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C23H21FN4O3/c24-17-3-1-15(2-4-17)13-27-11-12-28-18-7-10-26(14-16-5-8-25-9-6-16)22(30)19(18)21(29)20(28)23(27)31/h1-6,8-9,29H,7,10-14H2
InChIKeyNYEZKWPGSKWPDM-UHFFFAOYSA-N
XLogP2.58
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
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-6-(2-thiophen-2-ylethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54690884
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-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312
7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(O)c3n(c2CCN1Cc1ccncc1)CCN(Cc1ccc(F)cc1)C3=O.
What is the InChIKey of 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?
The InChIKey is NYEZKWPGSKWPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c24-17-3-1-15(2-4-17)13-27-11-12-28-18-7-10-26(14-16-5-8-25-9-6-16)22(30)19(18)21(29)20(28)23(27)31/h1-6,8-9,29H,7,10-14H2.
What are the key properties of 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?
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 has a molecular weight of 420.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54692348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).