1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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

C38H43F3N6O5S — CID 156546290

IUPAC1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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(OC4C(C)CS(=O)(=O)CC4C)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C38H43F3N6O5S/c1-5-29(48)47-18-37(19-47)10-12-46(13-11-37)35-26-14-25(24-7-8-24)31(30-21(2)6-9-28-27(30)15-42-45-28)34(51-20-38(39,40)41)32(26)43-36(44-35)52-33-22(3)16-53(49,50)17-23(33)4/h5-6,9,14-15,22-24,33H,1,7-8,10-13,16-20H2,2-4H3,(H,42,45)
InChIKeyKAKQSYNIODKPKW-UHFFFAOYSA-N
MW752.86 g/mol
LogP6.36
Rot. Bonds8

About 1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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 156546290) has the molecular formula C38H43F3N6O5S and a molecular weight of 752.86 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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 CID156546290
Molecular FormulaC38H43F3N6O5S
Molecular Weight752.86 g/mol
Exact Mass752.30
IUPAC Name1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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(OC4C(C)CS(=O)(=O)CC4C)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C38H43F3N6O5S/c1-5-29(48)47-18-37(19-47)10-12-46(13-11-37)35-26-14-25(24-7-8-24)31(30-21(2)6-9-28-27(30)15-42-45-28)34(51-20-38(39,40)41)32(26)43-36(44-35)52-33-22(3)16-53(49,50)17-23(33)4/h5-6,9,14-15,22-24,33H,1,7-8,10-13,16-20H2,2-4H3,(H,42,45)
InChIKeyKAKQSYNIODKPKW-UHFFFAOYSA-N
XLogP6.36
TPSA130.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.86
LogP ≤ 56.36
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-(3,5-dimethyl-1,1-dioxothian-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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Related Compounds

1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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-ol
CID 156546206
1-[7-[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]prop-2-en-1-one
CID 156546108
1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-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 166567372
1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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 156546596
1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-thiomorpholin-4-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546214
1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-oxo-1,4-thiazinan-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546220
1-[7-[6-cyclopropyl-2-(1-cyclopropylpiperidin-4-yl)oxy-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520579
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
1-[7-[6-cyclopropyl-2-[3-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]azetidin-1-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 156546486
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
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
1-[7-[6-cyclopropyl-2-[3-[ethyl(methyl)amino]azetidin-1-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 156546592

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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 156546290) is 1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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(OC4C(C)CS(=O)(=O)CC4C)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-(3,5-dimethyl-1,1-dioxothian-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 KAKQSYNIODKPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O5S/c1-5-29(48)47-18-37(19-47)10-12-46(13-11-37)35-26-14-25(24-7-8-24)31(30-21(2)6-9-28-27(30)15-42-45-28)34(51-20-38(39,40)41)32(26)43-36(44-35)52-33-22(3)16-53(49,50)17-23(33)4/h5-6,9,14-15,22-24,33H,1,7-8,10-13,16-20H2,2-4H3,(H,42,45).
What are the key properties of 1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-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 752.86 g/mol, XLogP of 6.36, 8 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-(3,5-dimethyl-1,1-dioxothian-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 156546290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).