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

C22H23FN4O2 — CID 75527198

IUPAC(3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)c4cccc(F)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C22H23FN4O2/c1-29-19-8-6-16(7-9-19)20-15-21(25-24-20)26-10-3-11-27(13-12-26)22(28)17-4-2-5-18(23)14-17/h2,4-9,14-15H,3,10-13H2,1H3,(H,24,25)
InChIKeyOACDCQHSPGRSOZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.58
Rot. Bonds4

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

(3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 75527198) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID75527198
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)c4cccc(F)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C22H23FN4O2/c1-29-19-8-6-16(7-9-19)20-15-21(25-24-20)26-10-3-11-27(13-12-26)22(28)17-4-2-5-18(23)14-17/h2,4-9,14-15H,3,10-13H2,1H3,(H,24,25)
InChIKeyOACDCQHSPGRSOZ-UHFFFAOYSA-N
XLogP3.58
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 75527198) is (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is COc1ccc(-c2cc(N3CCCN(C(=O)c4cccc(F)c4)CC3)n[nH]2)cc1.
What is the InChIKey of (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OACDCQHSPGRSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-29-19-8-6-16(7-9-19)20-15-21(25-24-20)26-10-3-11-27(13-12-26)22(28)17-4-2-5-18(23)14-17/h2,4-9,14-15H,3,10-13H2,1H3,(H,24,25).
What are the key properties of (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
(3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75527198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).