1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one

C37H40F4N8O2 — CID 156546160

IUPAC1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC2(CCN(c3nc(N4CC(N5CCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C37H40F4N8O2/c1-21-4-7-28-27(15-42-45-28)29(21)30-25(23-5-6-23)14-26-31(32(30)51-20-37(39,40)41)43-35(48-16-24(17-48)46-10-3-11-46)44-33(26)47-12-8-36(9-13-47)18-49(19-36)34(50)22(2)38/h4,7,14-15,23-24H,2-3,5-6,8-13,16-20H2,1H3,(H,42,45)
InChIKeyJIMKSYVWBAGTNV-UHFFFAOYSA-N
MW704.77 g/mol
LogP6.11
Rot. Bonds8

About 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one

1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 156546160) has the molecular formula C37H40F4N8O2 and a molecular weight of 704.77 g/mol. Its IUPAC name is 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
PubChem CID156546160
Molecular FormulaC37H40F4N8O2
Molecular Weight704.77 g/mol
Exact Mass704.32
IUPAC Name1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC2(CCN(c3nc(N4CC(N5CCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C37H40F4N8O2/c1-21-4-7-28-27(15-42-45-28)29(21)30-25(23-5-6-23)14-26-31(32(30)51-20-37(39,40)41)43-35(48-16-24(17-48)46-10-3-11-46)44-33(26)47-12-8-36(9-13-47)18-49(19-36)34(50)22(2)38/h4,7,14-15,23-24H,2-3,5-6,8-13,16-20H2,1H3,(H,42,45)
InChIKeyJIMKSYVWBAGTNV-UHFFFAOYSA-N
XLogP6.11
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one (CID 156546160) is 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC2(CCN(c3nc(N4CC(N5CCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.
What is the InChIKey of 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is JIMKSYVWBAGTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F4N8O2/c1-21-4-7-28-27(15-42-45-28)29(21)30-25(23-5-6-23)14-26-31(32(30)51-20-37(39,40)41)43-35(48-16-24(17-48)46-10-3-11-46)44-33(26)47-12-8-36(9-13-47)18-49(19-36)34(50)22(2)38/h4,7,14-15,23-24H,2-3,5-6,8-13,16-20H2,1H3,(H,42,45).
What are the key properties of 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?
1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 704.77 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156546160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).