(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide

C33H38ClFN6O3 — CID 90207259

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide (PubChem CID 90207259) has the molecular formula C33H38ClFN6O3 and a molecular weight of 621.16 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
• PubChem CID: 90207259
• Molecular Formula: C33H38ClFN6O3
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.27
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
• SMILES: CN1CCC2(CC1)CC(Oc1cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc1NC(=O)/C=C/CN1C3CCC1COC3)C2
• InChI: InChI=1S/C33H38ClFN6O3/c1-40-11-8-33(9-12-40)16-24(17-33)44-30-15-28-25(32(37-20-36-28)38-21-4-7-27(35)26(34)13-21)14-29(30)39-31(42)3-2-10-41-22-5-6-23(41)19-43-18-22/h2-4,7,13-15,20,22-24H,5-6,8-12,16-19H2,1H3,(H,39,42)(H,36,37,38)/b3-2+
• InChIKey: CPMIEKOYIKNXLM-NSCUHMNNSA-N
• XLogP: 5.78
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide (CID 90207259) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide is CN1CCC2(CC1)CC(Oc1cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc1NC(=O)/C=C/CN1C3CCC1COC3)C2.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

The InChIKey is CPMIEKOYIKNXLM-NSCUHMNNSA-N. The full InChI is InChI=1S/C33H38ClFN6O3/c1-40-11-8-33(9-12-40)16-24(17-33)44-30-15-28-25(32(37-20-36-28)38-21-4-7-27(35)26(34)13-21)14-29(30)39-31(42)3-2-10-41-22-5-6-23(41)19-43-18-22/h2-4,7,13-15,20,22-24H,5-6,8-12,16-19H2,1H3,(H,39,42)(H,36,37,38)/b3-2+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide has a molecular weight of 621.16 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)oxy]quinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide is sourced from PubChem (CID 90207259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).