1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one

C34H35ClFN3O5 — CID 158603219

About 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (PubChem CID 158603219) has the molecular formula C34H35ClFN3O5 and a molecular weight of 620.12 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
• PubChem CID: 158603219
• Molecular Formula: C34H35ClFN3O5
• Molecular Weight: 620.12 g/mol
• Exact Mass: 619.22
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
• SMILES: COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCC2(COC2)C1
• InChI: InChI=1S/C34H35ClFN3O5/c1-22-4-7-29(36)24(12-22)14-25(40)13-23-5-6-26(15-28(23)35)44-33-27-16-31(41-2)32(17-30(27)37-21-38-33)43-11-3-9-39-10-8-34(18-39)19-42-20-34/h4-7,12,15-17,21H,3,8-11,13-14,18-20H2,1-2H3
• InChIKey: QNPFYHFVLQBZAY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.12
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (CID 158603219) is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCC2(COC2)C1.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

The InChIKey is QNPFYHFVLQBZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O5/c1-22-4-7-29(36)24(12-22)14-25(40)13-23-5-6-26(15-28(23)35)44-33-27-16-31(41-2)32(17-30(27)37-21-38-33)43-11-3-9-39-10-8-34(18-39)19-42-20-34/h4-7,12,15-17,21H,3,8-11,13-14,18-20H2,1-2H3.

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one has a molecular weight of 620.12 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is sourced from PubChem (CID 158603219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).