1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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

C40H46F4N8O2 — CID 166567342

IUPAC1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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(N4CC5(CCN(CCF)CC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C40H46F4N8O2/c1-3-31(53)51-20-39(21-51)10-15-50(16-11-39)36-28-18-27(26-5-6-26)33(32-25(2)4-7-30-29(32)19-45-48-30)35(54-24-40(42,43)44)34(28)46-37(47-36)52-22-38(23-52)8-13-49(14-9-38)17-12-41/h3-4,7,18-19,26H,1,5-6,8-17,20-24H2,2H3,(H,45,48)
InChIKeyDXBXSYLZOXBADU-UHFFFAOYSA-N
MW746.85 g/mol
LogP6.79
Rot. Bonds9

About 1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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 166567342) has the molecular formula C40H46F4N8O2 and a molecular weight of 746.85 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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 CID166567342
Molecular FormulaC40H46F4N8O2
Molecular Weight746.85 g/mol
Exact Mass746.37
IUPAC Name1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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(N4CC5(CCN(CCF)CC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C40H46F4N8O2/c1-3-31(53)51-20-39(21-51)10-15-50(16-11-39)36-28-18-27(26-5-6-26)33(32-25(2)4-7-30-29(32)19-45-48-30)35(54-24-40(42,43)44)34(28)46-37(47-36)52-22-38(23-52)8-13-49(14-9-38)17-12-41/h3-4,7,18-19,26H,1,5-6,8-17,20-24H2,2H3,(H,45,48)
InChIKeyDXBXSYLZOXBADU-UHFFFAOYSA-N
XLogP6.79
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.85
LogP ≤ 56.79
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-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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 166567342) is 1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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(N4CC5(CCN(CCF)CC5)C4)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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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 DXBXSYLZOXBADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F4N8O2/c1-3-31(53)51-20-39(21-51)10-15-50(16-11-39)36-28-18-27(26-5-6-26)33(32-25(2)4-7-30-29(32)19-45-48-30)35(54-24-40(42,43)44)34(28)46-37(47-36)52-22-38(23-52)8-13-49(14-9-38)17-12-41/h3-4,7,18-19,26H,1,5-6,8-17,20-24H2,2H3,(H,45,48).
What are the key properties of 1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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 746.85 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-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 166567342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).