tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C35H41BrF2IN5O6 — CID 139508104

IUPACtert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(OC4CCN(C(=O)OCc5ccccc5)CC4)nc4c(OCC(F)F)c(Br)c(I)cc34)CC2)C1
InChIInChI=1S/C35H41BrF2IN5O6/c1-34(2,3)50-33(46)44-20-35(21-44)11-15-42(16-12-35)30-24-17-25(39)27(36)29(47-19-26(37)38)28(24)40-31(41-30)49-23-9-13-43(14-10-23)32(45)48-18-22-7-5-4-6-8-22/h4-8,17,23,26H,9-16,18-21H2,1-3H3
InChIKeyLTWGHVKMXVPJAZ-UHFFFAOYSA-N
MW872.55 g/mol
LogP7.66
Rot. Bonds8

About tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508104) has the molecular formula C35H41BrF2IN5O6 and a molecular weight of 872.55 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139508104
Molecular FormulaC35H41BrF2IN5O6
Molecular Weight872.55 g/mol
Exact Mass871.13
IUPAC Nametert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(OC4CCN(C(=O)OCc5ccccc5)CC4)nc4c(OCC(F)F)c(Br)c(I)cc34)CC2)C1
InChIInChI=1S/C35H41BrF2IN5O6/c1-34(2,3)50-33(46)44-20-35(21-44)11-15-42(16-12-35)30-24-17-25(39)27(36)29(47-19-26(37)38)28(24)40-31(41-30)49-23-9-13-43(14-10-23)32(45)48-18-22-7-5-4-6-8-22/h4-8,17,23,26H,9-16,18-21H2,1-3H3
InChIKeyLTWGHVKMXVPJAZ-UHFFFAOYSA-N
XLogP7.66
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.55
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508104) is tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(OC4CCN(C(=O)OCc5ccccc5)CC4)nc4c(OCC(F)F)c(Br)c(I)cc34)CC2)C1.
What is the InChIKey of tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is LTWGHVKMXVPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrF2IN5O6/c1-34(2,3)50-33(46)44-20-35(21-44)11-15-42(16-12-35)30-24-17-25(39)27(36)29(47-19-26(37)38)28(24)40-31(41-30)49-23-9-13-43(14-10-23)32(45)48-18-22-7-5-4-6-8-22/h4-8,17,23,26H,9-16,18-21H2,1-3H3.
What are the key properties of tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 872.55 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-bromo-8-(2,2-difluoroethoxy)-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).