6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one

C25H26FN3O3 — CID 110230636

IUPAC6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCCc1cc(C(=O)N2CCNC(=O)C(Cc3ccc(-c4ccccc4F)cc3)C2)no1
InChIInChI=1S/C25H26FN3O3/c1-2-5-20-15-23(28-32-20)25(31)29-13-12-27-24(30)19(16-29)14-17-8-10-18(11-9-17)21-6-3-4-7-22(21)26/h3-4,6-11,15,19H,2,5,12-14,16H2,1H3,(H,27,30)
InChIKeyCRFAZNDPDGPHCQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.86
Rot. Bonds6

About 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one

6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 110230636) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID110230636
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCCc1cc(C(=O)N2CCNC(=O)C(Cc3ccc(-c4ccccc4F)cc3)C2)no1
InChIInChI=1S/C25H26FN3O3/c1-2-5-20-15-23(28-32-20)25(31)29-13-12-27-24(30)19(16-29)14-17-8-10-18(11-9-17)21-6-3-4-7-22(21)26/h3-4,6-11,15,19H,2,5,12-14,16H2,1H3,(H,27,30)
InChIKeyCRFAZNDPDGPHCQ-UHFFFAOYSA-N
XLogP3.86
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one (CID 110230636) is 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one is CCCc1cc(C(=O)N2CCNC(=O)C(Cc3ccc(-c4ccccc4F)cc3)C2)no1.
What is the InChIKey of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is CRFAZNDPDGPHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-2-5-20-15-23(28-32-20)25(31)29-13-12-27-24(30)19(16-29)14-17-8-10-18(11-9-17)21-6-3-4-7-22(21)26/h3-4,6-11,15,19H,2,5,12-14,16H2,1H3,(H,27,30).
What are the key properties of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one?
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 435.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110230636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).