1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C37H43F2N7O3 — CID 139508165

IUPAC1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4c(OCC(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C37H43F2N7O3/c1-4-30(47)46-20-37(21-46)11-15-45(16-12-37)35-26-17-25(23-6-7-23)32(31-22(2)5-8-28-27(31)18-40-43-28)34(48-19-29(38)39)33(26)41-36(42-35)49-24-9-13-44(3)14-10-24/h4-5,8,17-18,23-24,29H,1,6-7,9-16,19-21H2,2-3H3,(H,40,43)
InChIKeyMZMABZJYXVQVPD-UHFFFAOYSA-N
MW671.79 g/mol
LogP6.09
Rot. Bonds9

About 1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 139508165) has the molecular formula C37H43F2N7O3 and a molecular weight of 671.79 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID139508165
Molecular FormulaC37H43F2N7O3
Molecular Weight671.79 g/mol
Exact Mass671.34
IUPAC Name1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4c(OCC(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C37H43F2N7O3/c1-4-30(47)46-20-37(21-46)11-15-45(16-12-37)35-26-17-25(23-6-7-23)32(31-22(2)5-8-28-27(31)18-40-43-28)34(48-19-29(38)39)33(26)41-36(42-35)49-24-9-13-44(3)14-10-24/h4-5,8,17-18,23-24,29H,1,6-7,9-16,19-21H2,2-3H3,(H,40,43)
InChIKeyMZMABZJYXVQVPD-UHFFFAOYSA-N
XLogP6.09
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 56.09
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-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-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-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 139508165) is 1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-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-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4c(OCC(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.
What is the InChIKey of 1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is MZMABZJYXVQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N7O3/c1-4-30(47)46-20-37(21-46)11-15-45(16-12-37)35-26-17-25(23-6-7-23)32(31-22(2)5-8-28-27(31)18-40-43-28)34(48-19-29(38)39)33(26)41-36(42-35)49-24-9-13-44(3)14-10-24/h4-5,8,17-18,23-24,29H,1,6-7,9-16,19-21H2,2-3H3,(H,40,43).
What are the key properties of 1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 671.79 g/mol, XLogP of 6.09, 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-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 139508165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).