1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone

C28H37F3N2O3 — CID 134502059

IUPAC1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
SMILESC=C(/C=C\C(=C/C)OCCN1CC(CF)C1)[C@H]1c2ccc(C(C)=O)cc2C[C@H](C)N1CC(F)(F)CO
InChIInChI=1S/C28H37F3N2O3/c1-5-25(36-11-10-32-15-22(14-29)16-32)8-6-19(2)27-26-9-7-23(21(4)35)13-24(26)12-20(3)33(27)17-28(30,31)18-34/h5-9,13,20,22,27,34H,2,10-12,14-18H2,1,3-4H3/b8-6-,25-5+/t20-,27-/m0/s1
InChIKeyNFBCWPWYPAMTSI-POAGRVKUSA-N
MW506.61 g/mol
LogP4.74
Rot. Bonds12

About 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone

1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (PubChem CID 134502059) has the molecular formula C28H37F3N2O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
PubChem CID134502059
Molecular FormulaC28H37F3N2O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
SMILESC=C(/C=C\C(=C/C)OCCN1CC(CF)C1)[C@H]1c2ccc(C(C)=O)cc2C[C@H](C)N1CC(F)(F)CO
InChIInChI=1S/C28H37F3N2O3/c1-5-25(36-11-10-32-15-22(14-29)16-32)8-6-19(2)27-26-9-7-23(21(4)35)13-24(26)12-20(3)33(27)17-28(30,31)18-34/h5-9,13,20,22,27,34H,2,10-12,14-18H2,1,3-4H3/b8-6-,25-5+/t20-,27-/m0/s1
InChIKeyNFBCWPWYPAMTSI-POAGRVKUSA-N
XLogP4.74
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?
The IUPAC name of 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone (CID 134502059) is 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?
The canonical SMILES for 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone is C=C(/C=C\C(=C/C)OCCN1CC(CF)C1)[C@H]1c2ccc(C(C)=O)cc2C[C@H](C)N1CC(F)(F)CO.
What is the InChIKey of 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?
The InChIKey is NFBCWPWYPAMTSI-POAGRVKUSA-N. The full InChI is InChI=1S/C28H37F3N2O3/c1-5-25(36-11-10-32-15-22(14-29)16-32)8-6-19(2)27-26-9-7-23(21(4)35)13-24(26)12-20(3)33(27)17-28(30,31)18-34/h5-9,13,20,22,27,34H,2,10-12,14-18H2,1,3-4H3/b8-6-,25-5+/t20-,27-/m0/s1.
What are the key properties of 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone?
1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone has a molecular weight of 506.61 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-1-[(3Z,5E)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hepta-1,3,5-trien-2-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone is sourced from PubChem (CID 134502059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).