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

C25H27FN4O2 — CID 110076090

IUPAC6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cnc[nH]2)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H27FN4O2/c1-2-11-29-12-13-30(25(32)23-15-27-17-28-23)16-20(24(29)31)14-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26/h3-10,15,17,20H,2,11-14,16H2,1H3,(H,27,28)
InChIKeyZSHXNAHOKYQINC-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.77
Rot. Bonds6

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

6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one (PubChem CID 110076090) 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-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
PubChem CID110076090
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cnc[nH]2)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O
InChIInChI=1S/C25H27FN4O2/c1-2-11-29-12-13-30(25(32)23-15-27-17-28-23)16-20(24(29)31)14-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26/h3-10,15,17,20H,2,11-14,16H2,1H3,(H,27,28)
InChIKeyZSHXNAHOKYQINC-UHFFFAOYSA-N
XLogP3.77
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one (CID 110076090) is 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2cnc[nH]2)CC(Cc2ccc(-c3ccccc3F)cc2)C1=O.
What is the InChIKey of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one?
The InChIKey is ZSHXNAHOKYQINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-2-11-29-12-13-30(25(32)23-15-27-17-28-23)16-20(24(29)31)14-18-7-9-19(10-8-18)21-5-3-4-6-22(21)26/h3-10,15,17,20H,2,11-14,16H2,1H3,(H,27,28).
What are the key properties of 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one?
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one has a molecular weight of 434.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(1H-imidazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110076090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).