(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C37H42ClF3N2O4 — CID 71145774

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCCC(C3)N4CC(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C37H42ClF3N2O4/c1-22(2)47-33-20-31-24(16-32(33)46-4)17-34(44)43(35(31)23-8-12-27(38)13-9-23)28-14-10-25(11-15-28)36(3,45)26-18-29-6-5-7-30(19-26)42(29)21-37(39,40)41/h8-16,20,22,26,29-30,35,45H,5-7,17-19,21H2,1-4H3/t26?,29?,30?,35-,36?/m0/s1
InChIKeyUDCCPWZZURUMLT-KKFZMBIESA-N
MW671.20 g/mol
LogP8.22
Rot. Bonds8

About (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145774) has the molecular formula C37H42ClF3N2O4 and a molecular weight of 671.20 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145774
Molecular FormulaC37H42ClF3N2O4
Molecular Weight671.20 g/mol
Exact Mass670.28
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCCC(C3)N4CC(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C37H42ClF3N2O4/c1-22(2)47-33-20-31-24(16-32(33)46-4)17-34(44)43(35(31)23-8-12-27(38)13-9-23)28-14-10-25(11-15-28)36(3,45)26-18-29-6-5-7-30(19-26)42(29)21-37(39,40)41/h8-16,20,22,26,29-30,35,45H,5-7,17-19,21H2,1-4H3/t26?,29?,30?,35-,36?/m0/s1
InChIKeyUDCCPWZZURUMLT-KKFZMBIESA-N
XLogP8.22
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.20
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]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 (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145774) is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCCC(C3)N4CC(F)(F)F)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is UDCCPWZZURUMLT-KKFZMBIESA-N. The full InChI is InChI=1S/C37H42ClF3N2O4/c1-22(2)47-33-20-31-24(16-32(33)46-4)17-34(44)43(35(31)23-8-12-27(38)13-9-23)28-14-10-25(11-15-28)36(3,45)26-18-29-6-5-7-30(19-26)42(29)21-37(39,40)41/h8-16,20,22,26,29-30,35,45H,5-7,17-19,21H2,1-4H3/t26?,29?,30?,35-,36?/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 671.20 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[9-(2,2,2-trifluoroethyl)-9-azabicyclo[3.3.1]nonan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).