1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C30H32ClF2N5O3 — CID 155683704

About 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 155683704) has the molecular formula C30H32ClF2N5O3 and a molecular weight of 584.07 g/mol. Its IUPAC name is 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 155683704
• Molecular Formula: C30H32ClF2N5O3
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.22
• IUPAC Name: 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)CC2)C1
• InChI: InChI=1S/C30H32ClF2N5O3/c1-3-23(40)38-16-30(17-38)9-13-37(14-10-30)28-19-15-20(31)24(25-21(32)5-4-6-22(25)39)26(33)27(19)34-29(35-28)41-18-7-11-36(2)12-8-18/h3-6,15,18,39H,1,7-14,16-17H2,2H3
• InChIKey: YZXLZNCIKYPGPA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	5.02
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-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 155683704) is 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is YZXLZNCIKYPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N5O3/c1-3-23(40)38-16-30(17-38)9-13-37(14-10-30)28-19-15-20(31)24(25-21(32)5-4-6-22(25)39)26(33)27(19)34-29(35-28)41-18-7-11-36(2)12-8-18/h3-6,15,18,39H,1,7-14,16-17H2,2H3.

What are the key properties of 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 584.07 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155683704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).