N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine

C30H24N6O2 — CID 146333888

About N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine

N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine (PubChem CID 146333888) has the molecular formula C30H24N6O2 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine
• PubChem CID: 146333888
• Molecular Formula: C30H24N6O2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine
• SMILES: c1ccc(C2CCCOc3c(Nc4nc5ccccc5o4)cc(-c4ccccc4-c4nn[nH]n4)cc32)cc1
• InChI: InChI=1S/C30H24N6O2/c1-2-9-19(10-3-1)21-13-8-16-37-28-24(21)17-20(22-11-4-5-12-23(22)29-33-35-36-34-29)18-26(28)32-30-31-25-14-6-7-15-27(25)38-30/h1-7,9-12,14-15,17-18,21H,8,13,16H2,(H,31,32)(H,33,34,35,36)
• InChIKey: AYVRINBSUSLIQG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 101.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine?

The IUPAC name of N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine (CID 146333888) is N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine is c1ccc(C2CCCOc3c(Nc4nc5ccccc5o4)cc(-c4ccccc4-c4nn[nH]n4)cc32)cc1.

What is the InChIKey of N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine?

The InChIKey is AYVRINBSUSLIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2/c1-2-9-19(10-3-1)21-13-8-16-37-28-24(21)17-20(22-11-4-5-12-23(22)29-33-35-36-34-29)18-26(28)32-30-31-25-14-6-7-15-27(25)38-30/h1-7,9-12,14-15,17-18,21H,8,13,16H2,(H,31,32)(H,33,34,35,36).

What are the key properties of N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine?

N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine has a molecular weight of 500.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146333888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).