(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C18H22FN3O2 — CID 56854982

IUPAC(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCc1ccc(CN2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@H]3C2)cc1F
InChIInChI=1S/C18H22FN3O2/c1-12-4-5-13(9-14(12)19)10-20-7-8-22-16(11-20)18(24)21-6-2-3-15(21)17(22)23/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyDKWLTEBNAMJPNZ-JKSUJKDBSA-N
MW331.39 g/mol
LogP1.15
Rot. Bonds2

About (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56854982) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56854982
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCc1ccc(CN2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@H]3C2)cc1F
InChIInChI=1S/C18H22FN3O2/c1-12-4-5-13(9-14(12)19)10-20-7-8-22-16(11-20)18(24)21-6-2-3-15(21)17(22)23/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyDKWLTEBNAMJPNZ-JKSUJKDBSA-N
XLogP1.15
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-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

(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3-fluoro-4-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855621
(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103883025
1-ethyl-4-[(3-fluoro-4-methylphenyl)methyl]piperazine
CID 122520466
(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854771
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855059
(7R,9aR)-2-[(3,4-dimethylphenyl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857278
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460853
(7S,9aR)-7-benzyl-2-[(3,4-dimethylphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857340
2-(3-fluoro-4-methylphenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79918326
(3R,9R)-11-(cyclohexylmethyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126460909

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56854982) is (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is Cc1ccc(CN2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@H]3C2)cc1F.
What is the InChIKey of (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is DKWLTEBNAMJPNZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-4-5-13(9-14(12)19)10-20-7-8-22-16(11-20)18(24)21-6-2-3-15(21)17(22)23/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 331.39 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56854982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).