2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

C20H21ClN2O3 — CID 136753489

About 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 136753489) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• PubChem CID: 136753489
• Molecular Formula: C20H21ClN2O3
• Molecular Weight: 372.85 g/mol
• Exact Mass: 372.12
• IUPAC Name: 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• SMILES: COc1cccc2c1O[C@@H](C(C)C)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21
• InChI: InChI=1S/C20H21ClN2O3/c1-11(2)20-23-16(13-5-4-6-18(25-3)19(13)26-20)10-15(22-23)14-9-12(21)7-8-17(14)24/h4-9,11,16,20,24H,10H2,1-3H3/t16-,20-/m0/s1
• InChIKey: IZITVIKIAXTQAK-JXFKEZNVSA-N
• XLogP: 4.58
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

The IUPAC name of 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (CID 136753489) is 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

What is the SMILES notation for 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

The canonical SMILES for 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is COc1cccc2c1O[C@@H](C(C)C)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21.

What is the InChIKey of 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

The InChIKey is IZITVIKIAXTQAK-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-11(2)20-23-16(13-5-4-6-18(25-3)19(13)26-20)10-15(22-23)14-9-12(21)7-8-17(14)24/h4-9,11,16,20,24H,10H2,1-3H3/t16-,20-/m0/s1.

What are the key properties of 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 372.85 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is sourced from PubChem (CID 136753489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).