[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate

C37H39F2N5O6 — CID 70854122

IUPAC[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate
SMILESCC(C(=O)OC1CN(CCCOc2ccc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc3c2)C1)N(C)C
InChIInChI=1S/C37H39F2N5O6/c1-23(43(2)3)34(45)49-28-21-44(22-28)17-4-18-48-27-10-11-29-31(20-27)40-16-13-32(29)50-33-12-9-26(19-30(33)39)42-36(47)37(14-15-37)35(46)41-25-7-5-24(38)6-8-25/h5-13,16,19-20,23,28H,4,14-15,17-18,21-22H2,1-3H3,(H,41,46)(H,42,47)
InChIKeyBPRCEJCJDDREEB-UHFFFAOYSA-N
MW687.74 g/mol
LogP5.61
Rot. Bonds14

About [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate

[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate (PubChem CID 70854122) has the molecular formula C37H39F2N5O6 and a molecular weight of 687.74 g/mol. Its IUPAC name is [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate.

Molecular Properties

Compound Name[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate
PubChem CID70854122
Molecular FormulaC37H39F2N5O6
Molecular Weight687.74 g/mol
Exact Mass687.29
IUPAC Name[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate
SMILESCC(C(=O)OC1CN(CCCOc2ccc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc3c2)C1)N(C)C
InChIInChI=1S/C37H39F2N5O6/c1-23(43(2)3)34(45)49-28-21-44(22-28)17-4-18-48-27-10-11-29-31(20-27)40-16-13-32(29)50-33-12-9-26(19-30(33)39)42-36(47)37(14-15-37)35(46)41-25-7-5-24(38)6-8-25/h5-13,16,19-20,23,28H,4,14-15,17-18,21-22H2,1-3H3,(H,41,46)(H,42,47)
InChIKeyBPRCEJCJDDREEB-UHFFFAOYSA-N
XLogP5.61
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.74
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 46203260
1-N'-[4-(7-bromoquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155382114
1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 70915474
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 163549744
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
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-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
sodium;4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;hydride
CID 175043268
1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 139408347
[5-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-7-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate
CID 161353913
sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride
CID 175044490

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate?
The IUPAC name of [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate (CID 70854122) is [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate.
What is the SMILES notation for [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate?
The canonical SMILES for [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate is CC(C(=O)OC1CN(CCCOc2ccc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc3c2)C1)N(C)C.
What is the InChIKey of [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate?
The InChIKey is BPRCEJCJDDREEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N5O6/c1-23(43(2)3)34(45)49-28-21-44(22-28)17-4-18-48-27-10-11-29-31(20-27)40-16-13-32(29)50-33-12-9-26(19-30(33)39)42-36(47)37(14-15-37)35(46)41-25-7-5-24(38)6-8-25/h5-13,16,19-20,23,28H,4,14-15,17-18,21-22H2,1-3H3,(H,41,46)(H,42,47).
What are the key properties of [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate?
[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate has a molecular weight of 687.74 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate is sourced from PubChem (CID 70854122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).