7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

C35H34ClF3N2O3 — CID 58437857

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccc(C(F)(F)F)c3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C35H34ClF3N2O3/c1-5-22(2)44-32-20-30-25(18-31(32)43-4)19-33(42)41(34(30)24-9-11-27(36)12-10-24)29-15-13-28(14-16-29)40(3)21-23-7-6-8-26(17-23)35(37,38)39/h6-18,20,22,34H,5,19,21H2,1-4H3/t22-,34?/m1/s1
InChIKeyJAVOSGCWJFBDGY-PVFJFFHYSA-N
MW623.12 g/mol
LogP8.86
Rot. Bonds9

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 58437857) has the molecular formula C35H34ClF3N2O3 and a molecular weight of 623.12 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID58437857
Molecular FormulaC35H34ClF3N2O3
Molecular Weight623.12 g/mol
Exact Mass622.22
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccc(C(F)(F)F)c3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C35H34ClF3N2O3/c1-5-22(2)44-32-20-30-25(18-31(32)43-4)19-33(42)41(34(30)24-9-11-27(36)12-10-24)29-15-13-28(14-16-29)40(3)21-23-7-6-8-26(17-23)35(37,38)39/h6-18,20,22,34H,5,19,21H2,1-4H3/t22-,34?/m1/s1
InChIKeyJAVOSGCWJFBDGY-PVFJFFHYSA-N
XLogP8.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.12
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 58437857) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccc(C(F)(F)F)c3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is JAVOSGCWJFBDGY-PVFJFFHYSA-N. The full InChI is InChI=1S/C35H34ClF3N2O3/c1-5-22(2)44-32-20-30-25(18-31(32)43-4)19-33(42)41(34(30)24-9-11-27(36)12-10-24)29-15-13-28(14-16-29)40(3)21-23-7-6-8-26(17-23)35(37,38)39/h6-18,20,22,34H,5,19,21H2,1-4H3/t22-,34?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 623.12 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).