2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone

C22H22ClFN4O — CID 91904653

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1
InChIInChI=1S/C22H22ClFN4O/c23-18-8-4-9-19(24)17(18)14-22(29)28-11-5-10-27(12-13-28)21-15-20(25-26-21)16-6-2-1-3-7-16/h1-4,6-9,15H,5,10-14H2,(H,25,26)
InChIKeyYKUHAJIZFXURDO-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.15
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 91904653) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID91904653
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1
InChIInChI=1S/C22H22ClFN4O/c23-18-8-4-9-19(24)17(18)14-22(29)28-11-5-10-27(12-13-28)21-15-20(25-26-21)16-6-2-1-3-7-16/h1-4,6-9,15H,5,10-14H2,(H,25,26)
InChIKeyYKUHAJIZFXURDO-UHFFFAOYSA-N
XLogP4.15
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone (CID 91904653) is 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is YKUHAJIZFXURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-18-8-4-9-19(24)17(18)14-22(29)28-11-5-10-27(12-13-28)21-15-20(25-26-21)16-6-2-1-3-7-16/h1-4,6-9,15H,5,10-14H2,(H,25,26).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 412.90 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91904653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).