1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

C20H21F3N2O2 — CID 24733208

IUPAC1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCC(=O)N(Cc3c(F)cc(F)cc3F)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-16-4-2-3-14(9-16)12-24-6-5-20(26)25(8-7-24)13-17-18(22)10-15(21)11-19(17)23/h2-4,9-11H,5-8,12-13H2,1H3
InChIKeyXXEFQKKRGUPGSR-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.35
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24733208) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
PubChem CID24733208
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCC(=O)N(Cc3c(F)cc(F)cc3F)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-16-4-2-3-14(9-16)12-24-6-5-20(26)25(8-7-24)13-17-18(22)10-15(21)11-19(17)23/h2-4,9-11H,5-8,12-13H2,1H3
InChIKeyXXEFQKKRGUPGSR-UHFFFAOYSA-N
XLogP3.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733228
1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 74501370
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001
1-[(2,6-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42383329
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
4-(2-methoxyethyl)-1-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26356168
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42366284
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one (CID 24733208) is 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one is COc1cccc(CN2CCC(=O)N(Cc3c(F)cc(F)cc3F)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is XXEFQKKRGUPGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-27-16-4-2-3-14(9-16)12-24-6-5-20(26)25(8-7-24)13-17-18(22)10-15(21)11-19(17)23/h2-4,9-11H,5-8,12-13H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 378.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).