N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide

C42H44F2N10O5 — CID 177011541

IUPACN-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
SMILESCCCN(C(=O)NC=O)c1nn(C)c2cc(N3CC4(CC(N5CCC6(CC5)CC(n5cnc7ccc(Oc8c(F)ccc(N)c8C#N)cc7c5=O)CO6)C4)C3)c(F)cc12
InChIInChI=1S/C42H44F2N10O5/c1-3-10-53(40(57)48-24-55)38-29-14-32(44)36(15-35(29)50(2)49-38)52-21-41(22-52)16-25(17-41)51-11-8-42(9-12-51)18-26(20-58-42)54-23-47-34-7-4-27(13-28(34)39(54)56)59-37-30(19-45)33(46)6-5-31(37)43/h4-7,13-15,23-26H,3,8-12,16-18,20-22,46H2,1-2H3,(H,48,55,57)
InChIKeyVGFSHGRINGKVLM-UHFFFAOYSA-N
MW806.88 g/mol
LogP5.35
Rot. Bonds9

About N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide

N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide (PubChem CID 177011541) has the molecular formula C42H44F2N10O5 and a molecular weight of 806.88 g/mol. Its IUPAC name is N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide.

Molecular Properties

Compound NameN-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
PubChem CID177011541
Molecular FormulaC42H44F2N10O5
Molecular Weight806.88 g/mol
Exact Mass806.35
IUPAC NameN-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
SMILESCCCN(C(=O)NC=O)c1nn(C)c2cc(N3CC4(CC(N5CCC6(CC5)CC(n5cnc7ccc(Oc8c(F)ccc(N)c8C#N)cc7c5=O)CO6)C4)C3)c(F)cc12
InChIInChI=1S/C42H44F2N10O5/c1-3-10-53(40(57)48-24-55)38-29-14-32(44)36(15-35(29)50(2)49-38)52-21-41(22-52)16-25(17-41)51-11-8-42(9-12-51)18-26(20-58-42)54-23-47-34-7-4-27(13-28(34)39(54)56)59-37-30(19-45)33(46)6-5-31(37)43/h4-7,13-15,23-26H,3,8-12,16-18,20-22,46H2,1-2H3,(H,48,55,57)
InChIKeyVGFSHGRINGKVLM-UHFFFAOYSA-N
XLogP5.35
TPSA176.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
The IUPAC name of N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide (CID 177011541) is N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide.
What is the SMILES notation for N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
The canonical SMILES for N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide is CCCN(C(=O)NC=O)c1nn(C)c2cc(N3CC4(CC(N5CCC6(CC5)CC(n5cnc7ccc(Oc8c(F)ccc(N)c8C#N)cc7c5=O)CO6)C4)C3)c(F)cc12.
What is the InChIKey of N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
The InChIKey is VGFSHGRINGKVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N10O5/c1-3-10-53(40(57)48-24-55)38-29-14-32(44)36(15-35(29)50(2)49-38)52-21-41(22-52)16-25(17-41)51-11-8-42(9-12-51)18-26(20-58-42)54-23-47-34-7-4-27(13-28(34)39(54)56)59-37-30(19-45)33(46)6-5-31(37)43/h4-7,13-15,23-26H,3,8-12,16-18,20-22,46H2,1-2H3,(H,48,55,57).
What are the key properties of N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide has a molecular weight of 806.88 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[6-[3-[6-(3-amino-2-cyano-6-fluorophenoxy)-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-azaspiro[3.3]heptan-2-yl]-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide is sourced from PubChem (CID 177011541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).