N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide

C27H21F2N3O5 — CID 177115695

IUPACN-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide
SMILES[2H]Oc1cc2c(Oc3ccc(NC(=O)C4(NC(=O)c5ccc(F)cc5)CC4)cc3F)ccnc2cc1OC
InChIInChI=1S/C27H21F2N3O5/c1-36-24-14-20-18(13-21(24)33)22(8-11-30-20)37-23-7-6-17(12-19(23)29)31-26(35)27(9-10-27)32-25(34)15-2-4-16(28)5-3-15/h2-8,11-14,33H,9-10H2,1H3,(H,31,35)(H,32,34)/i/hD
InChIKeyCZOCTUXZVFFXRM-DYCDLGHISA-N
MW506.48 g/mol
LogP4.92
Rot. Bonds8

About N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide

N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide (PubChem CID 177115695) has the molecular formula C27H21F2N3O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide
PubChem CID177115695
Molecular FormulaC27H21F2N3O5
Molecular Weight506.48 g/mol
Exact Mass506.15
IUPAC NameN-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide
SMILES[2H]Oc1cc2c(Oc3ccc(NC(=O)C4(NC(=O)c5ccc(F)cc5)CC4)cc3F)ccnc2cc1OC
InChIInChI=1S/C27H21F2N3O5/c1-36-24-14-20-18(13-21(24)33)22(8-11-30-20)37-23-7-6-17(12-19(23)29)31-26(35)27(9-10-27)32-25(34)15-2-4-16(28)5-3-15/h2-8,11-14,33H,9-10H2,1H3,(H,31,35)(H,32,34)/i/hD
InChIKeyCZOCTUXZVFFXRM-DYCDLGHISA-N
XLogP4.92
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 154662496
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide?
The IUPAC name of N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide (CID 177115695) is N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide is [2H]Oc1cc2c(Oc3ccc(NC(=O)C4(NC(=O)c5ccc(F)cc5)CC4)cc3F)ccnc2cc1OC.
What is the InChIKey of N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide?
The InChIKey is CZOCTUXZVFFXRM-DYCDLGHISA-N. The full InChI is InChI=1S/C27H21F2N3O5/c1-36-24-14-20-18(13-21(24)33)22(8-11-30-20)37-23-7-6-17(12-19(23)29)31-26(35)27(9-10-27)32-25(34)15-2-4-16(28)5-3-15/h2-8,11-14,33H,9-10H2,1H3,(H,31,35)(H,32,34)/i/hD.
What are the key properties of N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide?
N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide has a molecular weight of 506.48 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide is sourced from PubChem (CID 177115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).