3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C23H29FN2O — CID 134010057

IUPAC3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C23H29FN2O/c1-18-4-7-21(19(2)16-18)8-11-23(27)26-13-3-12-25(14-15-26)17-20-5-9-22(24)10-6-20/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3
InChIKeyPQADWUCXWRVDGT-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.11
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134010057) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID134010057
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C23H29FN2O/c1-18-4-7-21(19(2)16-18)8-11-23(27)26-13-3-12-25(14-15-26)17-20-5-9-22(24)10-6-20/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3
InChIKeyPQADWUCXWRVDGT-UHFFFAOYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 37016302
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 112806577
N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide
CID 38045898
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 134010057) is 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PQADWUCXWRVDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-18-4-7-21(19(2)16-18)8-11-23(27)26-13-3-12-25(14-15-26)17-20-5-9-22(24)10-6-20/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 368.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134010057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).