1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C41H48F3N7O3 — CID 154641439

IUPAC1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCC5(CC4)CCN(C)CC5)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C41H48F3N7O3/c1-5-27-21-29-35(36(53-25-41(42,43)44)34(27)33-26(3)7-8-31-30(33)22-45-48-31)46-38(54-28-9-11-39(12-10-28)13-17-49(4)18-14-39)47-37(29)50-19-15-40(16-20-50)23-51(24-40)32(52)6-2/h5-8,21-22,28H,1-2,9-20,23-25H2,3-4H3,(H,45,48)
InChIKeyQKURJOURCPPZLN-UHFFFAOYSA-N
MW743.88 g/mol
LogP7.71
Rot. Bonds8

About 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 154641439) has the molecular formula C41H48F3N7O3 and a molecular weight of 743.88 g/mol. Its IUPAC name is 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID154641439
Molecular FormulaC41H48F3N7O3
Molecular Weight743.88 g/mol
Exact Mass743.38
IUPAC Name1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCC5(CC4)CCN(C)CC5)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C41H48F3N7O3/c1-5-27-21-29-35(36(53-25-41(42,43)44)34(27)33-26(3)7-8-31-30(33)22-45-48-31)46-38(54-28-9-11-39(12-10-28)13-17-49(4)18-14-39)47-37(29)50-19-15-40(16-20-50)23-51(24-40)32(52)6-2/h5-8,21-22,28H,1-2,9-20,23-25H2,3-4H3,(H,45,48)
InChIKeyQKURJOURCPPZLN-UHFFFAOYSA-N
XLogP7.71
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 154641439) is 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCC5(CC4)CCN(C)CC5)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.
What is the InChIKey of 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is QKURJOURCPPZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O3/c1-5-27-21-29-35(36(53-25-41(42,43)44)34(27)33-26(3)7-8-31-30(33)22-45-48-31)46-38(54-28-9-11-39(12-10-28)13-17-49(4)18-14-39)47-37(29)50-19-15-40(16-20-50)23-51(24-40)32(52)6-2/h5-8,21-22,28H,1-2,9-20,23-25H2,3-4H3,(H,45,48).
What are the key properties of 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 743.88 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 154641439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).