tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate

C35H36F2N4O7 — CID 89471054

IUPACtert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C35H36F2N4O7/c1-34(2,3)48-33(44)39-15-5-17-46-30-20-26-24(19-29(30)45-4)27(12-16-38-26)47-28-11-10-23(18-25(28)37)41-32(43)35(13-14-35)31(42)40-22-8-6-21(36)7-9-22/h6-12,16,18-20H,5,13-15,17H2,1-4H3,(H,39,44)(H,40,42)(H,41,43)
InChIKeyFXKBSCDIBKNWCH-UHFFFAOYSA-N
MW662.69 g/mol
LogP6.96
Rot. Bonds12

About tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate

tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate (PubChem CID 89471054) has the molecular formula C35H36F2N4O7 and a molecular weight of 662.69 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
PubChem CID89471054
Molecular FormulaC35H36F2N4O7
Molecular Weight662.69 g/mol
Exact Mass662.26
IUPAC Nametert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C35H36F2N4O7/c1-34(2,3)48-33(44)39-15-5-17-46-30-20-26-24(19-29(30)45-4)27(12-16-38-26)47-28-11-10-23(18-25(28)37)41-32(43)35(13-14-35)31(42)40-22-8-6-21(36)7-9-22/h6-12,16,18-20H,5,13-15,17H2,1-4H3,(H,39,44)(H,40,42)(H,41,43)
InChIKeyFXKBSCDIBKNWCH-UHFFFAOYSA-N
XLogP6.96
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779116
sodium;4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;hydride
CID 175043268
sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride
CID 175044490
1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139403816
magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
CID 142330478
calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)
CID 142330410
1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139323382
1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155184901
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
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-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate (CID 89471054) is tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
The InChIKey is FXKBSCDIBKNWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N4O7/c1-34(2,3)48-33(44)39-15-5-17-46-30-20-26-24(19-29(30)45-4)27(12-16-38-26)47-28-11-10-23(18-25(28)37)41-32(43)35(13-14-35)31(42)40-22-8-6-21(36)7-9-22/h6-12,16,18-20H,5,13-15,17H2,1-4H3,(H,39,44)(H,40,42)(H,41,43).
What are the key properties of tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate?
tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate has a molecular weight of 662.69 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate is sourced from PubChem (CID 89471054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).