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

C24H24FN3O2 — CID 131670353

IUPAC4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCOc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccc(F)cc4)CC32)cc1
InChIInChI=1S/C24H24FN3O2/c1-30-20-10-6-18(7-11-20)14-28-23-16-26(13-17-4-8-19(25)9-5-17)15-22(23)27-12-2-3-21(27)24(28)29/h2-12,22-23H,13-16H2,1H3
InChIKeyXFKHANSNBGKSCT-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.72
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (PubChem CID 131670353) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
PubChem CID131670353
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCOc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccc(F)cc4)CC32)cc1
InChIInChI=1S/C24H24FN3O2/c1-30-20-10-6-18(7-11-20)14-28-23-16-26(13-17-4-8-19(25)9-5-17)15-22(23)27-12-2-3-21(27)24(28)29/h2-12,22-23H,13-16H2,1H3
InChIKeyXFKHANSNBGKSCT-UHFFFAOYSA-N
XLogP3.72
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
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(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
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(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24868146
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
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CID 125418694
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
CID 2845212
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 177488325

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The IUPAC name of 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) is 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is COc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccc(F)cc4)CC32)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The InChIKey is XFKHANSNBGKSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-30-20-10-6-18(7-11-20)14-28-23-16-26(13-17-4-8-19(25)9-5-17)15-22(23)27-12-2-3-21(27)24(28)29/h2-12,22-23H,13-16H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one has a molecular weight of 405.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is sourced from PubChem (CID 131670353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).