methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C22H24F2N2O5 — CID 59457929

IUPACmethyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1c2ccc(OCc3nc(C)ccc3OC)cc2CCN1C(=O)C(C)(F)F
InChIInChI=1S/C22H24F2N2O5/c1-13-5-8-18(29-3)17(25-13)12-31-15-6-7-16-14(11-15)9-10-26(19(16)20(27)30-4)21(28)22(2,23)24/h5-8,11,19H,9-10,12H2,1-4H3/t19-/m1/s1
InChIKeyYYYLVLMKRAEXTA-LJQANCHMSA-N
MW434.44 g/mol
LogP3.23
Rot. Bonds6

About methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 59457929) has the molecular formula C22H24F2N2O5 and a molecular weight of 434.44 g/mol. Its IUPAC name is methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID59457929
Molecular FormulaC22H24F2N2O5
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Namemethyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1c2ccc(OCc3nc(C)ccc3OC)cc2CCN1C(=O)C(C)(F)F
InChIInChI=1S/C22H24F2N2O5/c1-13-5-8-18(29-3)17(25-13)12-31-15-6-7-16-14(11-15)9-10-26(19(16)20(27)30-4)21(28)22(2,23)24/h5-8,11,19H,9-10,12H2,1-4H3/t19-/m1/s1
InChIKeyYYYLVLMKRAEXTA-LJQANCHMSA-N
XLogP3.23
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 59457929) is methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)[C@H]1c2ccc(OCc3nc(C)ccc3OC)cc2CCN1C(=O)C(C)(F)F.
What is the InChIKey of methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is YYYLVLMKRAEXTA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24F2N2O5/c1-13-5-8-18(29-3)17(25-13)12-31-15-6-7-16-14(11-15)9-10-26(19(16)20(27)30-4)21(28)22(2,23)24/h5-8,11,19H,9-10,12H2,1-4H3/t19-/m1/s1.
What are the key properties of methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-(2,2-difluoropropanoyl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 59457929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).