1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C29H30FN7O — CID 54542392

About 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 54542392) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 54542392
• Molecular Formula: C29H30FN7O
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.25
• IUPAC Name: 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCc1cn(-c2c(F)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C29H30FN7O/c1-5-9-20-18-37(26-23(29(2,3)4)12-8-13-24(26)30)28(38)36(20)17-19-14-15-25(31-16-19)21-10-6-7-11-22(21)27-32-34-35-33-27/h6-8,10-16,18H,5,9,17H2,1-4H3,(H,32,33,34,35)
• InChIKey: ZEDMDCLLMKOZOO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 54542392) is 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCc1cn(-c2c(F)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is ZEDMDCLLMKOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-5-9-20-18-37(26-23(29(2,3)4)12-8-13-24(26)30)28(38)36(20)17-19-14-15-25(31-16-19)21-10-6-7-11-22(21)27-32-34-35-33-27/h6-8,10-16,18H,5,9,17H2,1-4H3,(H,32,33,34,35).

What are the key properties of 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 511.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54542392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).