tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C40H45F2N3O10S — CID 137156098

IUPACtert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ncnc2cc1O
InChIInChI=1S/C28H22F2N2O5.C12H23NO5S/c1-36-24-13-19-21(14-22(24)33)31-15-32-27(19)37-23-7-4-17(10-20(23)30)12-26(35)28(8-9-28)25(34)11-16-2-5-18(29)6-3-16;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16/h2-7,10,13-15,33H,8-9,11-12H2,1H3;10H,5-9H2,1-4H3
InChIKeyAIGZDMIPHRDSFD-UHFFFAOYSA-N
MW797.87 g/mol
LogP6.73
Rot. Bonds12

About tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 137156098) has the molecular formula C40H45F2N3O10S and a molecular weight of 797.87 g/mol. Its IUPAC name is tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Nametert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
PubChem CID137156098
Molecular FormulaC40H45F2N3O10S
Molecular Weight797.87 g/mol
Exact Mass797.28
IUPAC Nametert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ncnc2cc1O
InChIInChI=1S/C28H22F2N2O5.C12H23NO5S/c1-36-24-13-19-21(14-22(24)33)31-15-32-27(19)37-23-7-4-17(10-20(23)30)12-26(35)28(8-9-28)25(34)11-16-2-5-18(29)6-3-16;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16/h2-7,10,13-15,33H,8-9,11-12H2,1H3;10H,5-9H2,1-4H3
InChIKeyAIGZDMIPHRDSFD-UHFFFAOYSA-N
XLogP6.73
TPSA171.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58830572
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211
2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone
CID 165058470
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
tert-butyl 4-[[6-methoxy-4-[(3-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 22030599
1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 164989958
3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767
tert-butyl 4-[2-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-yl]oxyethyl]piperazine-1-carboxylate
CID 142563771
tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 159155556
1-[1-[2-[3-fluoro-4-[6-methoxy-7-[[2-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 161191933
1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 130443839
dipotassium;2-chloro-N,N-diethylethanamine;1-[1-[2-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]acetyl]-2,2-dimethylcyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]-2,2-dimethylcyclopropyl]-2-(4-fluorophenyl)ethanone;hydride;oxido formate;hydrochloride
CID 159308194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 137156098) is tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ncnc2cc1O.
What is the InChIKey of tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The InChIKey is AIGZDMIPHRDSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O5.C12H23NO5S/c1-36-24-13-19-21(14-22(24)33)31-15-32-27(19)37-23-7-4-17(10-20(23)30)12-26(35)28(8-9-28)25(34)11-16-2-5-18(29)6-3-16;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16/h2-7,10,13-15,33H,8-9,11-12H2,1H3;10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 797.87 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 137156098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).