1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C30H34ClFN6O2 — CID 155683701

About 1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 155683701) has the molecular formula C30H34ClFN6O2 and a molecular weight of 565.09 g/mol. Its IUPAC name is 1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-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-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 155683701
• Molecular Formula: C30H34ClFN6O2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-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(-c5cnccc5C)c(Cl)cc34)CC2)C1
• InChI: InChI=1S/C30H34ClFN6O2/c1-4-24(39)38-17-30(18-38)8-13-37(14-9-30)28-21-15-23(31)25(22-16-33-10-5-19(22)2)26(32)27(21)34-29(35-28)40-20-6-11-36(3)12-7-20/h4-5,10,15-16,20H,1,6-9,11-14,17-18H2,2-3H3
• InChIKey: FVMHDSSGWKOINK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	4.88
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-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-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-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 155683701) is 1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-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-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-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-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-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(-c5cnccc5C)c(Cl)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is FVMHDSSGWKOINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O2/c1-4-24(39)38-17-30(18-38)8-13-37(14-9-30)28-21-15-23(31)25(22-16-33-10-5-19(22)2)26(32)27(21)34-29(35-28)40-20-6-11-36(3)12-7-20/h4-5,10,15-16,20H,1,6-9,11-14,17-18H2,2-3H3.

What are the key properties of 1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 565.09 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(4-methyl-3-pyridinyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155683701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).