2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide

C44H51F2N7O5S — CID 177011400

About 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide

2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide (PubChem CID 177011400) has the molecular formula C44H51F2N7O5S and a molecular weight of 828.00 g/mol. Its IUPAC name is 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide
• PubChem CID: 177011400
• Molecular Formula: C44H51F2N7O5S
• Molecular Weight: 828.00 g/mol
• Exact Mass: 827.36
• IUPAC Name: 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)Nc1ccc(C2CCC(N3CCC4(CC3)CC(n3cnc5ccc(Oc6c(F)ccc(NSC(C)C)c6C#N)cc5c3=O)CO4)CC2)c(F)c1
• InChI: InChI=1S/C44H51F2N7O5S/c1-27(2)59-51-39-15-13-36(45)41(35(39)24-47)58-32-11-14-38-34(22-32)43(56)53(26-49-38)31-23-44(57-25-31)16-18-52(19-17-44)30-9-6-28(7-10-30)33-12-8-29(21-37(33)46)50-40(5-4-20-54)42(55)48-3/h8,11-15,20-22,26-28,30-31,40,50-51H,4-7,9-10,16-19,23,25H2,1-3H3,(H,48,55)
• InChIKey: VZXFTZSSLNZSBU-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 150.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.00
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide (CID 177011400) is 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)Nc1ccc(C2CCC(N3CCC4(CC3)CC(n3cnc5ccc(Oc6c(F)ccc(NSC(C)C)c6C#N)cc5c3=O)CO4)CC2)c(F)c1.

What is the InChIKey of 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

The InChIKey is VZXFTZSSLNZSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F2N7O5S/c1-27(2)59-51-39-15-13-36(45)41(35(39)24-47)58-32-11-14-38-34(22-32)43(56)53(26-49-38)31-23-44(57-25-31)16-18-52(19-17-44)30-9-6-28(7-10-30)33-12-8-29(21-37(33)46)50-40(5-4-20-54)42(55)48-3/h8,11-15,20-22,26-28,30-31,40,50-51H,4-7,9-10,16-19,23,25H2,1-3H3,(H,48,55).

What are the key properties of 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide has a molecular weight of 828.00 g/mol, XLogP of 7.84, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177011400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).