2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C26H21F4N3O2 — CID 70800076

IUPAC2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@H]1[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(F)cc2CN1C(=O)C(C)(F)F
InChIInChI=1S/C26H21F4N3O2/c1-15-24(22-9-5-19(28)11-17(22)14-32(15)25(34)26(2,29)30)35-21-8-10-23-16(12-21)13-31-33(23)20-6-3-18(27)4-7-20/h3-13,15,24H,14H2,1-2H3/t15-,24-/m0/s1
InChIKeyTWTPKLAMWDVADH-OWJWWREXSA-N
MW483.47 g/mol
LogP5.81
Rot. Bonds4

About 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 70800076) has the molecular formula C26H21F4N3O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID70800076
Molecular FormulaC26H21F4N3O2
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Name2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@H]1[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(F)cc2CN1C(=O)C(C)(F)F
InChIInChI=1S/C26H21F4N3O2/c1-15-24(22-9-5-19(28)11-17(22)14-32(15)25(34)26(2,29)30)35-21-8-10-23-16(12-21)13-31-33(23)20-6-3-18(27)4-7-20/h3-13,15,24H,14H2,1-2H3/t15-,24-/m0/s1
InChIKeyTWTPKLAMWDVADH-OWJWWREXSA-N
XLogP5.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 70800076) is 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is C[C@H]1[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccc(F)cc2CN1C(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is TWTPKLAMWDVADH-OWJWWREXSA-N. The full InChI is InChI=1S/C26H21F4N3O2/c1-15-24(22-9-5-19(28)11-17(22)14-32(15)25(34)26(2,29)30)35-21-8-10-23-16(12-21)13-31-33(23)20-6-3-18(27)4-7-20/h3-13,15,24H,14H2,1-2H3/t15-,24-/m0/s1.
What are the key properties of 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 483.47 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(3S,4R)-7-fluoro-4-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 70800076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).