1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

C23H20ClN3O3 — CID 1415103

About 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 1415103) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
• PubChem CID: 1415103
• Molecular Formula: C23H20ClN3O3
• Molecular Weight: 421.88 g/mol
• Exact Mass: 421.12
• IUPAC Name: 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
• SMILES: CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCCO3
• InChI: InChI=1S/C23H20ClN3O3/c1-2-22(28)27-19(12-18(26-27)14-6-4-3-5-7-14)16-10-15-11-20-21(30-9-8-29-20)13-17(15)25-23(16)24/h3-7,10-11,13,19H,2,8-9,12H2,1H3/t19-/m1/s1
• InChIKey: SLGPKVBCGDIDII-LJQANCHMSA-N
• XLogP: 4.75
• TPSA: 64.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.88
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 1415103) is 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

What is the SMILES notation for 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

The canonical SMILES for 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCCO3.

What is the InChIKey of 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

The InChIKey is SLGPKVBCGDIDII-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-2-22(28)27-19(12-18(26-27)14-6-4-3-5-7-14)16-10-15-11-20-21(30-9-8-29-20)13-17(15)25-23(16)24/h3-7,10-11,13,19H,2,8-9,12H2,1H3/t19-/m1/s1.

What are the key properties of 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 421.88 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 1415103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).