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

C33H33ClFN3O3 — CID 58438162

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H33ClFN3O3/c1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35/h6-16,18-19,21,33H,5,17,20H2,1-4H3/t21-,33?/m1/s1
InChIKeyZPDDLUSCRIMLHQ-GGPMTTHASA-N
MW574.10 g/mol
LogP7.38
Rot. Bonds9

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438162) has the molecular formula C33H33ClFN3O3 and a molecular weight of 574.10 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438162
Molecular FormulaC33H33ClFN3O3
Molecular Weight574.10 g/mol
Exact Mass573.22
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H33ClFN3O3/c1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35/h6-16,18-19,21,33H,5,17,20H2,1-4H3/t21-,33?/m1/s1
InChIKeyZPDDLUSCRIMLHQ-GGPMTTHASA-N
XLogP7.38
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.10
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-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)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58438162) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is ZPDDLUSCRIMLHQ-GGPMTTHASA-N. The full InChI is InChI=1S/C33H33ClFN3O3/c1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35/h6-16,18-19,21,33H,5,17,20H2,1-4H3/t21-,33?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 574.10 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).