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

C23H29FN2O — CID 134010025

IUPAC3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN2O/c1-2-19-4-6-20(7-5-19)10-13-23(27)26-15-3-14-25(16-17-26)18-21-8-11-22(24)12-9-21/h4-9,11-12H,2-3,10,13-18H2,1H3
InChIKeyDQTNYEPTSNIOOH-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.06
Rot. Bonds6

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

3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134010025) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID134010025
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN2O/c1-2-19-4-6-20(7-5-19)10-13-23(27)26-15-3-14-25(16-17-26)18-21-8-11-22(24)12-9-21/h4-9,11-12H,2-3,10,13-18H2,1H3
InChIKeyDQTNYEPTSNIOOH-UHFFFAOYSA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.06
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
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
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406
3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010057
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797362
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 134010025) is 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is CCc1ccc(CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DQTNYEPTSNIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-2-19-4-6-20(7-5-19)10-13-23(27)26-15-3-14-25(16-17-26)18-21-8-11-22(24)12-9-21/h4-9,11-12H,2-3,10,13-18H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 368.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134010025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).