1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol

C28H33N3O3 — CID 74807499

About 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol

1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (PubChem CID 74807499) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.

Molecular Properties

• Compound Name: 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
• PubChem CID: 74807499
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
• SMILES: COc1ccc(C2NNCC2CN2CCOc3ccc(C(O)Cc4ccccc4)cc3C2)cc1
• InChI: InChI=1S/C28H33N3O3/c1-33-25-10-7-21(8-11-25)28-24(17-29-30-28)19-31-13-14-34-27-12-9-22(16-23(27)18-31)26(32)15-20-5-3-2-4-6-20/h2-12,16,24,26,28-30,32H,13-15,17-19H2,1H3
• InChIKey: DSPGQZVBGSBICY-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 65.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?

The IUPAC name of 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol (CID 74807499) is 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol.

What is the SMILES notation for 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?

The canonical SMILES for 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is COc1ccc(C2NNCC2CN2CCOc3ccc(C(O)Cc4ccccc4)cc3C2)cc1.

What is the InChIKey of 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?

The InChIKey is DSPGQZVBGSBICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-25-10-7-21(8-11-25)28-24(17-29-30-28)19-31-13-14-34-27-12-9-22(16-23(27)18-31)26(32)15-20-5-3-2-4-6-20/h2-12,16,24,26,28-30,32H,13-15,17-19H2,1H3.

What are the key properties of 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol?

1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol has a molecular weight of 459.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol is sourced from PubChem (CID 74807499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).