7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H21ClN2O3 — CID 56750336

About 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56750336) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 56750336
• Molecular Formula: C22H21ClN2O3
• Molecular Weight: 396.87 g/mol
• Exact Mass: 396.12
• IUPAC Name: 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: COc1ccnc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c1
• InChI: InChI=1S/C22H21ClN2O3/c1-27-20-5-6-24-19(12-20)14-25-7-8-28-22-17(13-25)9-16(11-21(22)26)15-3-2-4-18(23)10-15/h2-6,9-12,26H,7-8,13-14H2,1H3
• InChIKey: LMXWCBHNZOSARB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.87
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The IUPAC name of 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56750336) is 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

What is the SMILES notation for 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The canonical SMILES for 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is COc1ccnc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c1.

What is the InChIKey of 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The InChIKey is LMXWCBHNZOSARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-27-20-5-6-24-19(12-20)14-25-7-8-28-22-17(13-25)9-16(11-21(22)26)15-3-2-4-18(23)10-15/h2-6,9-12,26H,7-8,13-14H2,1H3.

What are the key properties of 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 396.87 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56750336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).