1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C33H36ClF2NO4 — CID 71145897

IUPAC1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCC(F)(F)CC3)cc1)C(=O)C2
InChIInChI=1S/C33H36ClF2NO4/c1-20(2)41-29-19-27-22(17-28(29)40-4)18-30(38)37(31(27)21-5-9-25(34)10-6-21)26-11-7-23(8-12-26)32(3,39)24-13-15-33(35,36)16-14-24/h5-12,17,19-20,24,31,39H,13-16,18H2,1-4H3/t31?,32-/m1/s1
InChIKeyGTFLTKOSCLGKCH-IADGFXSZSA-N
MW584.10 g/mol
LogP7.85
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145897) has the molecular formula C33H36ClF2NO4 and a molecular weight of 584.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145897
Molecular FormulaC33H36ClF2NO4
Molecular Weight584.10 g/mol
Exact Mass583.23
IUPAC Name1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCC(F)(F)CC3)cc1)C(=O)C2
InChIInChI=1S/C33H36ClF2NO4/c1-20(2)41-29-19-27-22(17-28(29)40-4)18-30(38)37(31(27)21-5-9-25(34)10-6-21)26-11-7-23(8-12-26)32(3,39)24-13-15-33(35,36)16-14-24/h5-12,17,19-20,24,31,39H,13-16,18H2,1-4H3/t31?,32-/m1/s1
InChIKeyGTFLTKOSCLGKCH-IADGFXSZSA-N
XLogP7.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.10
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145897) is 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCC(F)(F)CC3)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is GTFLTKOSCLGKCH-IADGFXSZSA-N. The full InChI is InChI=1S/C33H36ClF2NO4/c1-20(2)41-29-19-27-22(17-28(29)40-4)18-30(38)37(31(27)21-5-9-25(34)10-6-21)26-11-7-23(8-12-26)32(3,39)24-13-15-33(35,36)16-14-24/h5-12,17,19-20,24,31,39H,13-16,18H2,1-4H3/t31?,32-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 584.10 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(1S)-1-(4,4-difluorocyclohexyl)-1-hydroxyethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).