(2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

C23H25FN4O2 — CID 75527191

IUPAC(2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C23H25FN4O2/c1-2-30-21-7-4-3-6-19(21)23(29)28-13-5-12-27(14-15-28)22-16-20(25-26-22)17-8-10-18(24)11-9-17/h3-4,6-11,16H,2,5,12-15H2,1H3,(H,25,26)
InChIKeyURFHQUNYAVHBJS-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.97
Rot. Bonds5

About (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

(2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 75527191) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID75527191
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name(2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C23H25FN4O2/c1-2-30-21-7-4-3-6-19(21)23(29)28-13-5-12-27(14-15-28)22-16-20(25-26-22)17-8-10-18(24)11-9-17/h3-4,6-11,16H,2,5,12-15H2,1H3,(H,25,26)
InChIKeyURFHQUNYAVHBJS-UHFFFAOYSA-N
XLogP3.97
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 75527191) is (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is CCOc1ccccc1C(=O)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is URFHQUNYAVHBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-2-30-21-7-4-3-6-19(21)23(29)28-13-5-12-27(14-15-28)22-16-20(25-26-22)17-8-10-18(24)11-9-17/h3-4,6-11,16H,2,5,12-15H2,1H3,(H,25,26).
What are the key properties of (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
(2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 408.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75527191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).