(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline

C20H21BrF3N — CID 175823440

IUPAC(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1Cc2ccccc2[C@@H](c2c(F)cc(Br)cc2F)N1CC(C)(C)F
InChIInChI=1S/C20H21BrF3N/c1-12-8-13-6-4-5-7-15(13)19(25(12)11-20(2,3)24)18-16(22)9-14(21)10-17(18)23/h4-7,9-10,12,19H,8,11H2,1-3H3/t12-,19+/m1/s1
InChIKeyVIVDAPHQGZKARJ-BLVKFPJESA-N
MW412.29 g/mol
LogP5.81
Rot. Bonds3

About (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline

(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 175823440) has the molecular formula C20H21BrF3N and a molecular weight of 412.29 g/mol. Its IUPAC name is (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID175823440
Molecular FormulaC20H21BrF3N
Molecular Weight412.29 g/mol
Exact Mass411.08
IUPAC Name(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1Cc2ccccc2[C@@H](c2c(F)cc(Br)cc2F)N1CC(C)(C)F
InChIInChI=1S/C20H21BrF3N/c1-12-8-13-6-4-5-7-15(13)19(25(12)11-20(2,3)24)18-16(22)9-14(21)10-17(18)23/h4-7,9-10,12,19H,8,11H2,1-3H3/t12-,19+/m1/s1
InChIKeyVIVDAPHQGZKARJ-BLVKFPJESA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 166473229
1-(4-ethenyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indolizine
CID 155062331
3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 134199573
methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 135356337
1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 175545630
3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid
CID 135134232
8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol
CID 158841731
(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol
CID 134447251
8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane
CID 164924175
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
CID 140879497
(E)-3-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 134447273
methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate
CID 134610861

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline (CID 175823440) is (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline is C[C@@H]1Cc2ccccc2[C@@H](c2c(F)cc(Br)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is VIVDAPHQGZKARJ-BLVKFPJESA-N. The full InChI is InChI=1S/C20H21BrF3N/c1-12-8-13-6-4-5-7-15(13)19(25(12)11-20(2,3)24)18-16(22)9-14(21)10-17(18)23/h4-7,9-10,12,19H,8,11H2,1-3H3/t12-,19+/m1/s1.
What are the key properties of (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline?
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 412.29 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175823440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).