(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C32H35ClFNO5 — CID 71145302

About (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145302) has the molecular formula C32H35ClFNO5 and a molecular weight of 568.09 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145302
• Molecular Formula: C32H35ClFNO5
• Molecular Weight: 568.09 g/mol
• Exact Mass: 567.22
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)C3CCOCC3)c(F)c1)C(=O)C2
• InChI: InChI=1S/C32H35ClFNO5/c1-19(2)40-29-18-25-21(15-28(29)38-4)16-30(36)35(31(25)20-5-7-23(33)8-6-20)24-9-10-26(27(34)17-24)32(3,37)22-11-13-39-14-12-22/h5-10,15,17-19,22,31,37H,11-14,16H2,1-4H3/t31-,32+/m0/s1
• InChIKey: XNNMXYWRKKZUJK-AJQTZOPKSA-N
• XLogP: 6.59
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.09
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145302) is (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-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-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-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)C3CCOCC3)c(F)c1)C(=O)C2.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is XNNMXYWRKKZUJK-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H35ClFNO5/c1-19(2)40-29-18-25-21(15-28(29)38-4)16-30(36)35(31(25)20-5-7-23(33)8-6-20)24-9-10-26(27(34)17-24)32(3,37)22-11-13-39-14-12-22/h5-10,15,17-19,22,31,37H,11-14,16H2,1-4H3/t31-,32+/m0/s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 568.09 g/mol, XLogP of 6.59, 7 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-[3-fluoro-4-[(1R)-1-hydroxy-1-(oxan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).