(3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine

C44H37ClF2N8O3 — CID 175202949

IUPAC(3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine
SMILESCc1cc(-c2ncnn2C)c2cccc(OCc3cccc(N4CCOC[C@H]4c4cc(F)cc(Cl)c4COc4cccc5c(-n6cc(F)cn6)cc(C)nc45)c3)c2n1
InChIInChI=1S/C44H37ClF2N8O3/c1-26-15-35(44-48-25-50-53(44)3)32-9-5-11-40(42(32)51-26)57-22-28-7-4-8-31(17-28)54-13-14-56-24-39(54)34-18-29(46)19-37(45)36(34)23-58-41-12-6-10-33-38(16-27(2)52-43(33)41)55-21-30(47)20-49-55/h4-12,15-21,25,39H,13-14,22-24H2,1-3H3/t39-/m0/s1
InChIKeyFNXDFRNRNRODTR-KDXMTYKHSA-N
MW799.28 g/mol
LogP9.05
Rot. Bonds10

About (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine

(3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine (PubChem CID 175202949) has the molecular formula C44H37ClF2N8O3 and a molecular weight of 799.28 g/mol. Its IUPAC name is (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine.

Molecular Properties

Compound Name(3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine
PubChem CID175202949
Molecular FormulaC44H37ClF2N8O3
Molecular Weight799.28 g/mol
Exact Mass798.26
IUPAC Name(3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine
SMILESCc1cc(-c2ncnn2C)c2cccc(OCc3cccc(N4CCOC[C@H]4c4cc(F)cc(Cl)c4COc4cccc5c(-n6cc(F)cn6)cc(C)nc45)c3)c2n1
InChIInChI=1S/C44H37ClF2N8O3/c1-26-15-35(44-48-25-50-53(44)3)32-9-5-11-40(42(32)51-26)57-22-28-7-4-8-31(17-28)54-13-14-56-24-39(54)34-18-29(46)19-37(45)36(34)23-58-41-12-6-10-33-38(16-27(2)52-43(33)41)55-21-30(47)20-49-55/h4-12,15-21,25,39H,13-14,22-24H2,1-3H3/t39-/m0/s1
InChIKeyFNXDFRNRNRODTR-KDXMTYKHSA-N
XLogP9.05
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.28
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine?
The IUPAC name of (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine (CID 175202949) is (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine.
What is the SMILES notation for (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine?
The canonical SMILES for (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine is Cc1cc(-c2ncnn2C)c2cccc(OCc3cccc(N4CCOC[C@H]4c4cc(F)cc(Cl)c4COc4cccc5c(-n6cc(F)cn6)cc(C)nc45)c3)c2n1.
What is the InChIKey of (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine?
The InChIKey is FNXDFRNRNRODTR-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H37ClF2N8O3/c1-26-15-35(44-48-25-50-53(44)3)32-9-5-11-40(42(32)51-26)57-22-28-7-4-8-31(17-28)54-13-14-56-24-39(54)34-18-29(46)19-37(45)36(34)23-58-41-12-6-10-33-38(16-27(2)52-43(33)41)55-21-30(47)20-49-55/h4-12,15-21,25,39H,13-14,22-24H2,1-3H3/t39-/m0/s1.
What are the key properties of (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine?
(3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine has a molecular weight of 799.28 g/mol, XLogP of 9.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-4-[3-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]morpholine is sourced from PubChem (CID 175202949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).