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

C38H45F3N6O5S — CID 156546206

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-ol
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/C38H45F3N6O5S/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/h5-6,9,14-15,22-24,29,33,48H,1,7-8,10-13,16-20H2,2-4H3,(H,42,45)
InChIKeyOQOWGXJPSMNADO-UHFFFAOYSA-N
MW754.88 g/mol
LogP6.15
Rot. Bonds9

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-ol

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 (PubChem CID 156546206) has the molecular formula C38H45F3N6O5S and a molecular weight of 754.88 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-ol.

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-ol
PubChem CID156546206
Molecular FormulaC38H45F3N6O5S
Molecular Weight754.88 g/mol
Exact Mass754.31
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-ol
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/C38H45F3N6O5S/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/h5-6,9,14-15,22-24,29,33,48H,1,7-8,10-13,16-20H2,2-4H3,(H,42,45)
InChIKeyOQOWGXJPSMNADO-UHFFFAOYSA-N
XLogP6.15
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ol with MolForge

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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-ol?
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-ol (CID 156546206) 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-ol.
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-ol?
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-ol 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-ol?
The InChIKey is OQOWGXJPSMNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N6O5S/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/h5-6,9,14-15,22-24,29,33,48H,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-ol?
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 has a molecular weight of 754.88 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-ol is sourced from PubChem (CID 156546206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).