4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one

C21H24ClFN2O — CID 11653679

IUPAC4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O/c22-18-6-10-20(11-7-18)25-14-2-13-24(15-16-25)12-1-3-21(26)17-4-8-19(23)9-5-17/h4-11H,1-3,12-16H2
InChIKeyMVKKLGNVARQKRP-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.65
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 11653679) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID11653679
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O/c22-18-6-10-20(11-7-18)25-14-2-13-24(15-16-25)12-1-3-21(26)17-4-8-19(23)9-5-17/h4-11H,1-3,12-16H2
InChIKeyMVKKLGNVARQKRP-UHFFFAOYSA-N
XLogP4.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 11653679) is 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is MVKKLGNVARQKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c22-18-6-10-20(11-7-18)25-14-2-13-24(15-16-25)12-1-3-21(26)17-4-8-19(23)9-5-17/h4-11H,1-3,12-16H2.
What are the key properties of 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 374.89 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 11653679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).