2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C23H28F2N2O3 — CID 59457917

IUPAC2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(C)(F)F)[C@H]2C(C)C
InChIInChI=1S/C23H28F2N2O3/c1-14(2)21-18-8-7-17(30-13-19-20(29-5)9-6-15(3)26-19)12-16(18)10-11-27(21)22(28)23(4,24)25/h6-9,12,14,21H,10-11,13H2,1-5H3/t21-/m0/s1
InChIKeyGTYGQHLVUKFDGA-NRFANRHFSA-N
MW418.48 g/mol
LogP4.71
Rot. Bonds6

About 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 59457917) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID59457917
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(C)(F)F)[C@H]2C(C)C
InChIInChI=1S/C23H28F2N2O3/c1-14(2)21-18-8-7-17(30-13-19-20(29-5)9-6-15(3)26-19)12-16(18)10-11-27(21)22(28)23(4,24)25/h6-9,12,14,21H,10-11,13H2,1-5H3/t21-/m0/s1
InChIKeyGTYGQHLVUKFDGA-NRFANRHFSA-N
XLogP4.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 59457917) is 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(C)(F)F)[C@H]2C(C)C.
What is the InChIKey of 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is GTYGQHLVUKFDGA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-14(2)21-18-8-7-17(30-13-19-20(29-5)9-6-15(3)26-19)12-16(18)10-11-27(21)22(28)23(4,24)25/h6-9,12,14,21H,10-11,13H2,1-5H3/t21-/m0/s1.
What are the key properties of 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 418.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 59457917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).