1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

C25H22ClFN6O2 — CID 171582279

About 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582279) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171582279
• Molecular Formula: C25H22ClFN6O2
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.15
• IUPAC Name: 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4c(Cl)c(F)cc5[nH]ncc45)c4c(c23)OCCC4)CC1
• InChI: InChI=1S/C25H22ClFN6O2/c1-2-20(34)32-5-7-33(8-6-32)25-22-19(28-13-29-25)10-15(14-4-3-9-35-24(14)22)21-16-12-30-31-18(16)11-17(27)23(21)26/h2,10-13H,1,3-9H2,(H,30,31)
• InChIKey: FOZVEORAJLSAER-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one (CID 171582279) is 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(Cl)c(F)cc5[nH]ncc45)c4c(c23)OCCC4)CC1.

What is the InChIKey of 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FOZVEORAJLSAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-2-20(34)32-5-7-33(8-6-32)25-22-19(28-13-29-25)10-15(14-4-3-9-35-24(14)22)21-16-12-30-31-18(16)11-17(27)23(21)26/h2,10-13H,1,3-9H2,(H,30,31).

What are the key properties of 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 492.94 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).