7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

C23H22FN3O — CID 131670303

IUPAC7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESO=C1c2cccn2C2CN(Cc3cccc(F)c3)CC2N1Cc1ccccc1
InChIInChI=1S/C23H22FN3O/c24-19-9-4-8-18(12-19)13-25-15-21-22(16-25)27(14-17-6-2-1-3-7-17)23(28)20-10-5-11-26(20)21/h1-12,21-22H,13-16H2
InChIKeyRMKDPPYETDNTHO-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.71
Rot. Bonds4

About 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (PubChem CID 131670303) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
PubChem CID131670303
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESO=C1c2cccn2C2CN(Cc3cccc(F)c3)CC2N1Cc1ccccc1
InChIInChI=1S/C23H22FN3O/c24-19-9-4-8-18(12-19)13-25-15-21-22(16-25)27(14-17-6-2-1-3-7-17)23(28)20-10-5-11-26(20)21/h1-12,21-22H,13-16H2
InChIKeyRMKDPPYETDNTHO-UHFFFAOYSA-N
XLogP3.71
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one 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

4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155827504
4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
CID 131670353
7-[(4-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
CID 131670323
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-[(4-ethylphenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155833670
4-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155840292
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155864282
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
(2S,6R)-7-methyl-4-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155859816
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The IUPAC name of 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (CID 131670303) is 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.
What is the SMILES notation for 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The canonical SMILES for 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is O=C1c2cccn2C2CN(Cc3cccc(F)c3)CC2N1Cc1ccccc1.
What is the InChIKey of 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The InChIKey is RMKDPPYETDNTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c24-19-9-4-8-18(12-19)13-25-15-21-22(16-25)27(14-17-6-2-1-3-7-17)23(28)20-10-5-11-26(20)21/h1-12,21-22H,13-16H2.
What are the key properties of 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one has a molecular weight of 375.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-[(3-fluorophenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is sourced from PubChem (CID 131670303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).