1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

C32H30FN3O5 — CID 46203260

IUPAC1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCC5(O)CC5)ccc34)c(F)c2)CC1
InChIInChI=1S/C32H30FN3O5/c33-25-19-22(36-30(38)32(15-16-32)29(37)35-21-5-2-1-3-6-21)7-10-28(25)41-27-11-17-34-26-20-23(8-9-24(26)27)40-18-4-12-31(39)13-14-31/h1-3,5-11,17,19-20,39H,4,12-16,18H2,(H,35,37)(H,36,38)
InChIKeyUOKJIYNISFMCQQ-UHFFFAOYSA-N
MW555.61 g/mol
LogP6.21
Rot. Bonds11

About 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 46203260) has the molecular formula C32H30FN3O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
PubChem CID46203260
Molecular FormulaC32H30FN3O5
Molecular Weight555.61 g/mol
Exact Mass555.22
IUPAC Name1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCC5(O)CC5)ccc34)c(F)c2)CC1
InChIInChI=1S/C32H30FN3O5/c33-25-19-22(36-30(38)32(15-16-32)29(37)35-21-5-2-1-3-6-21)7-10-28(25)41-27-11-17-34-26-20-23(8-9-24(26)27)40-18-4-12-31(39)13-14-31/h1-3,5-11,17,19-20,39H,4,12-16,18H2,(H,35,37)(H,36,38)
InChIKeyUOKJIYNISFMCQQ-UHFFFAOYSA-N
XLogP6.21
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(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-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 71106026
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-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate
CID 70854122
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
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-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 70915475
1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 91279874
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 46203260) is 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCC5(O)CC5)ccc34)c(F)c2)CC1.
What is the InChIKey of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
The InChIKey is UOKJIYNISFMCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5/c33-25-19-22(36-30(38)32(15-16-32)29(37)35-21-5-2-1-3-6-21)7-10-28(25)41-27-11-17-34-26-20-23(8-9-24(26)27)40-18-4-12-31(39)13-14-31/h1-3,5-11,17,19-20,39H,4,12-16,18H2,(H,35,37)(H,36,38).
What are the key properties of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 555.61 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 46203260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).