(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

C20H22FN3O3 — CID 54692386

IUPAC(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
SMILESCCN1C(=O)c2c(O)c3c(n2C[C@H]1C)CCN(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C20H22FN3O3/c1-3-23-12(2)10-24-15-8-9-22(11-13-4-6-14(21)7-5-13)19(26)16(15)18(25)17(24)20(23)27/h4-7,12,25H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyNSIHQIURBQKVSK-GFCCVEGCSA-N
MW371.41 g/mol
LogP2.40
Rot. Bonds3

About (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

(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 (PubChem CID 54692386) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54692386
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(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
SMILESCCN1C(=O)c2c(O)c3c(n2C[C@H]1C)CCN(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C20H22FN3O3/c1-3-23-12(2)10-24-15-8-9-22(11-13-4-6-14(21)7-5-13)19(26)16(15)18(25)17(24)20(23)27/h4-7,12,25H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyNSIHQIURBQKVSK-GFCCVEGCSA-N
XLogP2.40
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione
CID 54685910
N-ethyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-N-methyl-3,5-dioxo-7,8-dihydro-2H-2,6-naphthyridine-1-carboxamide
CID 54705194
6-[(4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2H-2,6-naphthyridine-1-carboxamide
CID 54692263
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
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
N-[6-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-1-yl]propanamide
CID 90900206
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)c2c(O)c3c(n2C[C@H]1C)CCN(Cc1ccc(F)cc1)C3=O.
What is the InChIKey of (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?
The InChIKey is NSIHQIURBQKVSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-3-23-12(2)10-24-15-8-9-22(11-13-4-6-14(21)7-5-13)19(26)16(15)18(25)17(24)20(23)27/h4-7,12,25H,3,8-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54692386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).