1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H30ClFN6O3 — CID 122602101

About 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602101) has the molecular formula C29H30ClFN6O3 and a molecular weight of 565.05 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122602101
• Molecular Formula: C29H30ClFN6O3
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.21
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCOCC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H30ClFN6O3/c1-3-23(38)36-8-10-37(11-9-36)28-19-14-21(30)25(24-17(2)4-5-22-20(24)15-32-35-22)26(31)27(19)33-29(34-28)40-16-18-6-12-39-13-7-18/h3-5,14-15,18H,1,6-13,16H2,2H3,(H,32,35)
• InChIKey: LSONJSZEIYRAPU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602101) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCOCC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LSONJSZEIYRAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O3/c1-3-23(38)36-8-10-37(11-9-36)28-19-14-21(30)25(24-17(2)4-5-22-20(24)15-32-35-22)26(31)27(19)33-29(34-28)40-16-18-6-12-39-13-7-18/h3-5,14-15,18H,1,6-13,16H2,2H3,(H,32,35).

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 565.05 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).