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

C29H24N8O — CID 172804129

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

N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 172804129) has the molecular formula C29H24N8O and a molecular weight of 500.57 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]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]pyrazolo[1,5-a]pyrimidin-5-amine
• PubChem CID: 172804129
• Molecular Formula: C29H24N8O
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]pyrazolo[1,5-a]pyrimidin-5-amine
• SMILES: c1ccc(C2CCCOc3c(Nc4ccn5nccc5n4)cc(-c4ccccc4-c4nn[nH]n4)cc32)cc1
• InChI: InChI=1S/C29H24N8O/c1-2-7-19(8-3-1)21-11-6-16-38-28-24(21)17-20(22-9-4-5-10-23(22)29-33-35-36-34-29)18-25(28)31-26-13-15-37-27(32-26)12-14-30-37/h1-5,7-10,12-15,17-18,21H,6,11,16H2,(H,31,32)(H,33,34,35,36)
• InChIKey: RGQWMTLHSJIFJP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]pyrazolo[1,5-a]pyrimidin-5-amine?

The IUPAC name of N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 172804129) is N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]pyrazolo[1,5-a]pyrimidin-5-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]pyrazolo[1,5-a]pyrimidin-5-amine?

The canonical SMILES for N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]pyrazolo[1,5-a]pyrimidin-5-amine is c1ccc(C2CCCOc3c(Nc4ccn5nccc5n4)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]pyrazolo[1,5-a]pyrimidin-5-amine?

The InChIKey is RGQWMTLHSJIFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O/c1-2-7-19(8-3-1)21-11-6-16-38-28-24(21)17-20(22-9-4-5-10-23(22)29-33-35-36-34-29)18-25(28)31-26-13-15-37-27(32-26)12-14-30-37/h1-5,7-10,12-15,17-18,21H,6,11,16H2,(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]pyrazolo[1,5-a]pyrimidin-5-amine?

N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 500.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 172804129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).