6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one

C25H27FN4O2 — CID 110230635

IUPAC6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCC(C)c1cc(C(=O)N2CCNC(=O)C(Cc3ccc(-c4ccccc4F)cc3)C2)n[nH]1
InChIInChI=1S/C25H27FN4O2/c1-16(2)22-14-23(29-28-22)25(32)30-12-11-27-24(31)19(15-30)13-17-7-9-18(10-8-17)20-5-3-4-6-21(20)26/h3-10,14,16,19H,11-13,15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyQRKJQIKIGBYBPI-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.77
Rot. Bonds5

About 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one

6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 110230635) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID110230635
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCC(C)c1cc(C(=O)N2CCNC(=O)C(Cc3ccc(-c4ccccc4F)cc3)C2)n[nH]1
InChIInChI=1S/C25H27FN4O2/c1-16(2)22-14-23(29-28-22)25(32)30-12-11-27-24(31)19(15-30)13-17-7-9-18(10-8-17)20-5-3-4-6-21(20)26/h3-10,14,16,19H,11-13,15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyQRKJQIKIGBYBPI-UHFFFAOYSA-N
XLogP3.77
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one (CID 110230635) is 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one is CC(C)c1cc(C(=O)N2CCNC(=O)C(Cc3ccc(-c4ccccc4F)cc3)C2)n[nH]1.
What is the InChIKey of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is QRKJQIKIGBYBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16(2)22-14-23(29-28-22)25(32)30-12-11-27-24(31)19(15-30)13-17-7-9-18(10-8-17)20-5-3-4-6-21(20)26/h3-10,14,16,19H,11-13,15H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one?
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 434.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110230635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).