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

C24H29F4N3O — CID 162567665

IUPAC1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC1Cc2cc(O)ccc2C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F
InChIInChI=1S/C24H29F4N3O/c1-16-11-18-12-21(32)7-8-22(18)23(31(16)15-24(26,27)28)17-3-5-19(6-4-17)29-20-13-30(14-20)10-2-9-25/h3-8,12,16,20,23,29,32H,2,9-11,13-15H2,1H3
InChIKeyHUTOFITYIYQKLS-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.75
Rot. Bonds7

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

1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 162567665) has the molecular formula C24H29F4N3O and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID162567665
Molecular FormulaC24H29F4N3O
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Name1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC1Cc2cc(O)ccc2C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F
InChIInChI=1S/C24H29F4N3O/c1-16-11-18-12-21(32)7-8-22(18)23(31(16)15-24(26,27)28)17-3-5-19(6-4-17)29-20-13-30(14-20)10-2-9-25/h3-8,12,16,20,23,29,32H,2,9-11,13-15H2,1H3
InChIKeyHUTOFITYIYQKLS-UHFFFAOYSA-N
XLogP4.75
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 162567665) is 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol is CC1Cc2cc(O)ccc2C(c2ccc(NC3CN(CCCF)C3)cc2)N1CC(F)(F)F.
What is the InChIKey of 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is HUTOFITYIYQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O/c1-16-11-18-12-21(32)7-8-22(18)23(31(16)15-24(26,27)28)17-3-5-19(6-4-17)29-20-13-30(14-20)10-2-9-25/h3-8,12,16,20,23,29,32H,2,9-11,13-15H2,1H3.
What are the key properties of 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 451.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 162567665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).