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

C38H38F2N2O6 — CID 161191933

IUPAC1-[1-[2-[3-fluoro-4-[6-methoxy-7-[[2-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCOc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC1CC1CN1CCOCC1
InChIInChI=1S/C38H38F2N2O6/c1-45-34-20-29-31(21-35(34)47-23-27-19-26(27)22-42-12-14-46-15-13-42)41-11-8-32(29)48-33-7-4-25(16-30(33)40)18-37(44)38(9-10-38)36(43)17-24-2-5-28(39)6-3-24/h2-8,11,16,20-21,26-27H,9-10,12-15,17-19,22-23H2,1H3
InChIKeyMFYQILHLUOECKL-UHFFFAOYSA-N
MW656.73 g/mol
LogP6.36
Rot. Bonds14

About 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

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 (PubChem CID 161191933) has the molecular formula C38H38F2N2O6 and a molecular weight of 656.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[2-[3-fluoro-4-[6-methoxy-7-[[2-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
PubChem CID161191933
Molecular FormulaC38H38F2N2O6
Molecular Weight656.73 g/mol
Exact Mass656.27
IUPAC Name1-[1-[2-[3-fluoro-4-[6-methoxy-7-[[2-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCOc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC1CC1CN1CCOCC1
InChIInChI=1S/C38H38F2N2O6/c1-45-34-20-29-31(21-35(34)47-23-27-19-26(27)22-42-12-14-46-15-13-42)41-11-8-32(29)48-33-7-4-25(16-30(33)40)18-37(44)38(9-10-38)36(43)17-24-2-5-28(39)6-3-24/h2-8,11,16,20-21,26-27H,9-10,12-15,17-19,22-23H2,1H3
InChIKeyMFYQILHLUOECKL-UHFFFAOYSA-N
XLogP6.36
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767
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
(3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one
CID 58170154
2-(4-fluorophenyl)-1-[1-[2-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]acetyl]cyclopropyl]ethanone
CID 58065231
methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate
CID 157288765
2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone
CID 165058470
1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone
CID 158701982
1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 162098594
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
S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate
CID 165040423
1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 58065197
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC1CC1CN1CCOCC1.
What is the InChIKey of 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?
The InChIKey is MFYQILHLUOECKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N2O6/c1-45-34-20-29-31(21-35(34)47-23-27-19-26(27)22-42-12-14-46-15-13-42)41-11-8-32(29)48-33-7-4-25(16-30(33)40)18-37(44)38(9-10-38)36(43)17-24-2-5-28(39)6-3-24/h2-8,11,16,20-21,26-27H,9-10,12-15,17-19,22-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 656.73 g/mol, XLogP of 6.36, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161191933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).