1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone

C21H24ClFN4O2 — CID 57431051

IUPAC1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1cc(Cl)nnc1Cc1ccc(F)c(C(=O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H24ClFN4O2/c1-3-16-13-20(22)25-24-19(16)12-15-5-6-18(23)17(11-15)21(29)27-8-4-7-26(9-10-27)14(2)28/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeyUQORINXZBNKHDW-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.12
Rot. Bonds4

About 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone

1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 57431051) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID57431051
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1cc(Cl)nnc1Cc1ccc(F)c(C(=O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H24ClFN4O2/c1-3-16-13-20(22)25-24-19(16)12-15-5-6-18(23)17(11-15)21(29)27-8-4-7-26(9-10-27)14(2)28/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeyUQORINXZBNKHDW-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone (CID 57431051) is 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone is CCc1cc(Cl)nnc1Cc1ccc(F)c(C(=O)N2CCCN(C(C)=O)CC2)c1.
What is the InChIKey of 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is UQORINXZBNKHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-3-16-13-20(22)25-24-19(16)12-15-5-6-18(23)17(11-15)21(29)27-8-4-7-26(9-10-27)14(2)28/h5-6,11,13H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 418.90 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 57431051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).