1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H26ClF2N5O4 — CID 122601894

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601894) has the molecular formula C27H26ClF2N5O4 and a molecular weight of 557.99 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122601894
• Molecular Formula: C27H26ClF2N5O4
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.16
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(C(=O)N3CCOCC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H26ClF2N5O4/c1-3-20(36)33-7-9-34(10-8-33)26-16-15-17(28)21(22-18(29)5-4-6-19(22)38-2)23(30)24(16)31-25(32-26)27(37)35-11-13-39-14-12-35/h3-6,15H,1,7-14H2,2H3
• InChIKey: ADJWEXZTBDLZCJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.99
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
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-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601894) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C(=O)N3CCOCC3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ADJWEXZTBDLZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O4/c1-3-20(36)33-7-9-34(10-8-33)26-16-15-17(28)21(22-18(29)5-4-6-19(22)38-2)23(30)24(16)31-25(32-26)27(37)35-11-13-39-14-12-35/h3-6,15H,1,7-14H2,2H3.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 557.99 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).