1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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

C40H46F3N7O4 — CID 156546268

IUPAC1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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(OC4CC5CC4CN5CCOC)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C40H46F3N7O4/c1-4-32(51)50-20-39(21-50)9-11-48(12-10-39)37-28-17-27(24-6-7-24)34(33-23(2)5-8-30-29(33)18-44-47-30)36(53-22-40(41,42)43)35(28)45-38(46-37)54-31-16-26-15-25(31)19-49(26)13-14-52-3/h4-5,8,17-18,24-26,31H,1,6-7,9-16,19-22H2,2-3H3,(H,44,47)
InChIKeyYMNROJMXJXCXQR-UHFFFAOYSA-N
MW745.85 g/mol
LogP6.40
Rot. Bonds11

About 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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 156546268) has the molecular formula C40H46F3N7O4 and a molecular weight of 745.85 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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 CID156546268
Molecular FormulaC40H46F3N7O4
Molecular Weight745.85 g/mol
Exact Mass745.36
IUPAC Name1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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(OC4CC5CC4CN5CCOC)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C40H46F3N7O4/c1-4-32(51)50-20-39(21-50)9-11-48(12-10-39)37-28-17-27(24-6-7-24)34(33-23(2)5-8-30-29(33)18-44-47-30)36(53-22-40(41,42)43)35(28)45-38(46-37)54-31-16-26-15-25(31)19-49(26)13-14-52-3/h4-5,8,17-18,24-26,31H,1,6-7,9-16,19-22H2,2-3H3,(H,44,47)
InChIKeyYMNROJMXJXCXQR-UHFFFAOYSA-N
XLogP6.40
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.85
LogP ≤ 56.40
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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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 156546268) is 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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(OC4CC5CC4CN5CCOC)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.
What is the InChIKey of 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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 YMNROJMXJXCXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N7O4/c1-4-32(51)50-20-39(21-50)9-11-48(12-10-39)37-28-17-27(24-6-7-24)34(33-23(2)5-8-30-29(33)18-44-47-30)36(53-22-40(41,42)43)35(28)45-38(46-37)54-31-16-26-15-25(31)19-49(26)13-14-52-3/h4-5,8,17-18,24-26,31H,1,6-7,9-16,19-22H2,2-3H3,(H,44,47).
What are the key properties of 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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 745.85 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-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 156546268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).