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

C27H20ClN3O3 — CID 42427952

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

[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 42427952) has the molecular formula C27H20ClN3O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
• PubChem CID: 42427952
• Molecular Formula: C27H20ClN3O3
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.12
• IUPAC Name: [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCCO3
• InChI: InChI=1S/C27H20ClN3O3/c28-26-20(13-19-14-24-25(16-21(19)29-26)34-12-11-33-24)23-15-22(17-7-3-1-4-8-17)30-31(23)27(32)18-9-5-2-6-10-18/h1-10,13-14,16,23H,11-12,15H2/t23-/m0/s1
• InChIKey: MERMHDUGGCPAHI-QHCPKHFHSA-N
• XLogP: 5.65
• TPSA: 64.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	5.65
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 [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?

The IUPAC name of [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 42427952) is [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone.

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

The canonical SMILES for [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCCO3.

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

The InChIKey is MERMHDUGGCPAHI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c28-26-20(13-19-14-24-25(16-21(19)29-26)34-12-11-33-24)23-15-22(17-7-3-1-4-8-17)30-31(23)27(32)18-9-5-2-6-10-18/h1-10,13-14,16,23H,11-12,15H2/t23-/m0/s1.

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

[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 469.93 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 42427952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).