1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea

C30H22ClFN6O2 — CID 146333804

About 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea (PubChem CID 146333804) has the molecular formula C30H22ClFN6O2 and a molecular weight of 553.00 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
• PubChem CID: 146333804
• Molecular Formula: C30H22ClFN6O2
• Molecular Weight: 553.00 g/mol
• Exact Mass: 552.15
• IUPAC Name: 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1F)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc2c1OCC=CC2c1ccccc1
• InChI: InChI=1S/C30H22ClFN6O2/c31-20-12-13-26(25(32)17-20)33-30(39)34-27-16-19(22-9-4-5-10-23(22)29-35-37-38-36-29)15-24-21(11-6-14-40-28(24)27)18-7-2-1-3-8-18/h1-13,15-17,21H,14H2,(H2,33,34,39)(H,35,36,37,38)
• InChIKey: MCVHPSZNQFPYRR-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.00
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?

The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea (CID 146333804) is 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea.

What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?

The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea is O=C(Nc1ccc(Cl)cc1F)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc2c1OCC=CC2c1ccccc1.

What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?

The InChIKey is MCVHPSZNQFPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN6O2/c31-20-12-13-26(25(32)17-20)33-30(39)34-27-16-19(22-9-4-5-10-23(22)29-35-37-38-36-29)15-24-21(11-6-14-40-28(24)27)18-7-2-1-3-8-18/h1-13,15-17,21H,14H2,(H2,33,34,39)(H,35,36,37,38).

What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?

1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea has a molecular weight of 553.00 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea is sourced from PubChem (CID 146333804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).