2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol

C28H29ClF3N3O — CID 175545641

About 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol

2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 175545641) has the molecular formula C28H29ClF3N3O and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• PubChem CID: 175545641
• Molecular Formula: C28H29ClF3N3O
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES: CC1Cc2cc(O)ccc2C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H29ClF3N3O/c1-17-11-18-12-23(36)7-8-24(18)28(35(17)22-5-3-19(29)4-6-22)27-25(31)13-20(14-26(27)32)33-21-15-34(16-21)10-2-9-30/h3-8,12-14,17,21,28,33,36H,2,9-11,15-16H2,1H3
• InChIKey: UWFWDHUCDOASII-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 38.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The IUPAC name of 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 175545641) is 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

What is the SMILES notation for 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The canonical SMILES for 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol is CC1Cc2cc(O)ccc2C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The InChIKey is UWFWDHUCDOASII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O/c1-17-11-18-12-23(36)7-8-24(18)28(35(17)22-5-3-19(29)4-6-22)27-25(31)13-20(14-26(27)32)33-21-15-34(16-21)10-2-9-30/h3-8,12-14,17,21,28,33,36H,2,9-11,15-16H2,1H3.

What are the key properties of 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 516.01 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 175545641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).