1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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

C38H44F3N7O4 — CID 139508257

IUPAC1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C38H44F3N7O4/c1-5-25-19-27-33(34(51-23-38(39,40)41)32(25)31-24(3)7-8-29-28(31)20-42-45-29)43-36(52-26-9-13-46(14-10-26)17-18-50-4)44-35(27)47-15-11-37(12-16-47)21-48(22-37)30(49)6-2/h5-8,19-20,26H,1-2,9-18,21-23H2,3-4H3,(H,42,45)
InChIKeyJSJLAPUMRMDKRX-UHFFFAOYSA-N
MW719.81 g/mol
LogP6.17
Rot. Bonds11

About 1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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-[1-(2-methoxyethyl)piperidin-4-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 139508257) has the molecular formula C38H44F3N7O4 and a molecular weight of 719.81 g/mol. Its IUPAC name is 1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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-[1-(2-methoxyethyl)piperidin-4-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 CID139508257
Molecular FormulaC38H44F3N7O4
Molecular Weight719.81 g/mol
Exact Mass719.34
IUPAC Name1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C38H44F3N7O4/c1-5-25-19-27-33(34(51-23-38(39,40)41)32(25)31-24(3)7-8-29-28(31)20-42-45-29)43-36(52-26-9-13-46(14-10-26)17-18-50-4)44-35(27)47-15-11-37(12-16-47)21-48(22-37)30(49)6-2/h5-8,19-20,26H,1-2,9-18,21-23H2,3-4H3,(H,42,45)
InChIKeyJSJLAPUMRMDKRX-UHFFFAOYSA-N
XLogP6.17
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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-[1-(2-methoxyethyl)piperidin-4-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-[1-(2-methoxyethyl)piperidin-4-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 139508257) is 1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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-[1-(2-methoxyethyl)piperidin-4-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-[1-(2-methoxyethyl)piperidin-4-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(OC4CCN(CCOC)CC4)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-[1-(2-methoxyethyl)piperidin-4-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 JSJLAPUMRMDKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N7O4/c1-5-25-19-27-33(34(51-23-38(39,40)41)32(25)31-24(3)7-8-29-28(31)20-42-45-29)43-36(52-26-9-13-46(14-10-26)17-18-50-4)44-35(27)47-15-11-37(12-16-47)21-48(22-37)30(49)6-2/h5-8,19-20,26H,1-2,9-18,21-23H2,3-4H3,(H,42,45).
What are the key properties of 1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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-[1-(2-methoxyethyl)piperidin-4-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 719.81 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-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 139508257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).