tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate

C37H39F2N5O7 — CID 86667990

IUPACtert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate
SMILESCOc1cc2cncnc2cc1OC(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H39F2N5O7/c1-36(2,3)51-35(47)44-15-11-22(12-16-44)32(50-31-19-28-23(17-30(31)48-4)20-40-21-41-28)49-29-10-9-26(18-27(29)39)43-34(46)37(13-14-37)33(45)42-25-7-5-24(38)6-8-25/h5-10,17-22,32H,11-16H2,1-4H3,(H,42,45)(H,43,46)
InChIKeyURVGCLMIRKUCED-UHFFFAOYSA-N
MW703.74 g/mol
LogP6.70
Rot. Bonds10

About tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 86667990) has the molecular formula C37H39F2N5O7 and a molecular weight of 703.74 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID86667990
Molecular FormulaC37H39F2N5O7
Molecular Weight703.74 g/mol
Exact Mass703.28
IUPAC Nametert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate
SMILESCOc1cc2cncnc2cc1OC(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H39F2N5O7/c1-36(2,3)51-35(47)44-15-11-22(12-16-44)32(50-31-19-28-23(17-30(31)48-4)20-40-21-41-28)49-29-10-9-26(18-27(29)39)43-34(46)37(13-14-37)33(45)42-25-7-5-24(38)6-8-25/h5-10,17-22,32H,11-16H2,1-4H3,(H,42,45)(H,43,46)
InChIKeyURVGCLMIRKUCED-UHFFFAOYSA-N
XLogP6.70
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 89471054
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 172509860
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155382016
1-N'-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71135876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate (CID 86667990) is tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate is COc1cc2cncnc2cc1OC(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is URVGCLMIRKUCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N5O7/c1-36(2,3)51-35(47)44-15-11-22(12-16-44)32(50-31-19-28-23(17-30(31)48-4)20-40-21-41-28)49-29-10-9-26(18-27(29)39)43-34(46)37(13-14-37)33(45)42-25-7-5-24(38)6-8-25/h5-10,17-22,32H,11-16H2,1-4H3,(H,42,45)(H,43,46).
What are the key properties of tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 703.74 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-(6-methoxyquinazolin-7-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86667990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).