3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C22H26F2N2O2 — CID 134010080

IUPAC3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C22H26F2N2O2/c1-28-21-9-5-17(15-20(21)24)6-10-22(27)26-12-2-11-25(13-14-26)16-18-3-7-19(23)8-4-18/h3-5,7-9,15H,2,6,10-14,16H2,1H3
InChIKeyMTCXUNAKKZGVJP-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.64
Rot. Bonds6

About 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134010080) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID134010080
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C22H26F2N2O2/c1-28-21-9-5-17(15-20(21)24)6-10-22(27)26-12-2-11-25(13-14-26)16-18-3-7-19(23)8-4-18/h3-5,7-9,15H,2,6,10-14,16H2,1H3
InChIKeyMTCXUNAKKZGVJP-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 71974001
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848328
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599796
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
3-(3-fluoro-4-methoxyphenyl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 55496468
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 134010080) is 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MTCXUNAKKZGVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-28-21-9-5-17(15-20(21)24)6-10-22(27)26-12-2-11-25(13-14-26)16-18-3-7-19(23)8-4-18/h3-5,7-9,15H,2,6,10-14,16H2,1H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 388.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134010080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).