1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea

C33H35ClFN5O5 — CID 78318491

About 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 78318491) has the molecular formula C33H35ClFN5O5 and a molecular weight of 636.12 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea
• PubChem CID: 78318491
• Molecular Formula: C33H35ClFN5O5
• Molecular Weight: 636.12 g/mol
• Exact Mass: 635.23
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2
• InChI: InChI=1S/C33H35ClFN5O5/c1-21-4-6-25(35)28(14-21)39-32(41)38-26-7-5-22(15-24(26)34)45-31-23-16-29(42-2)30(17-27(23)36-20-37-31)44-13-3-10-40-11-8-33(9-12-40)18-43-19-33/h4-7,14-17,20H,3,8-13,18-19H2,1-2H3,(H2,38,39,41)
• InChIKey: LFNMRQFEXOLGOA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.12
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
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[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 78318491) is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea?

The InChIKey is LFNMRQFEXOLGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O5/c1-21-4-6-25(35)28(14-21)39-32(41)38-26-7-5-22(15-24(26)34)45-31-23-16-29(42-2)30(17-27(23)36-20-37-31)44-13-3-10-40-11-8-33(9-12-40)18-43-19-33/h4-7,14-17,20H,3,8-13,18-19H2,1-2H3,(H2,38,39,41).

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea?

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 636.12 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 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[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 78318491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).