N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide

C43H47F2N9O4 — CID 177011419

About N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide

N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide (PubChem CID 177011419) has the molecular formula C43H47F2N9O4 and a molecular weight of 791.90 g/mol. Its IUPAC name is N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide.

Molecular Properties

• Compound Name: N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
• PubChem CID: 177011419
• Molecular Formula: C43H47F2N9O4
• Molecular Weight: 791.90 g/mol
• Exact Mass: 791.37
• IUPAC Name: N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
• SMILES: CCCN(C(=O)NC=O)c1nn(C)c2cc(C3CCC(N4CCC5(CCC(n6cnc7ccc(Oc8c(F)ccc(N)c8C#N)cc7c6=O)C5)CC4)CC3)c(F)cc12
• InChI: InChI=1S/C43H47F2N9O4/c1-3-16-53(42(57)49-25-55)40-32-20-35(45)30(21-38(32)51(2)50-40)26-4-6-27(7-5-26)52-17-14-43(15-18-52)13-12-28(22-43)54-24-48-37-11-8-29(19-31(37)41(54)56)58-39-33(23-46)36(47)10-9-34(39)44/h8-11,19-21,24-28H,3-7,12-18,22,47H2,1-2H3,(H,49,55,57)
• InChIKey: KTHUTLCXEDBPEP-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 164.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.90
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?

The IUPAC name of N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide (CID 177011419) is N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide.

What is the SMILES notation for N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?

The canonical SMILES for N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide is CCCN(C(=O)NC=O)c1nn(C)c2cc(C3CCC(N4CCC5(CCC(n6cnc7ccc(Oc8c(F)ccc(N)c8C#N)cc7c6=O)C5)CC4)CC3)c(F)cc12.

What is the InChIKey of N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?

The InChIKey is KTHUTLCXEDBPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F2N9O4/c1-3-16-53(42(57)49-25-55)40-32-20-35(45)30(21-38(32)51(2)50-40)26-4-6-27(7-5-26)52-17-14-43(15-18-52)13-12-28(22-43)54-24-48-37-11-8-29(19-31(37)41(54)56)58-39-33(23-46)36(47)10-9-34(39)44/h8-11,19-21,24-28H,3-7,12-18,22,47H2,1-2H3,(H,49,55,57).

What are the key properties of N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?

N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide has a molecular weight of 791.90 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[4-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide is sourced from PubChem (CID 177011419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).