methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

C27H28F3NO5 — CID 135356331

IUPACmethyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@H]2c3cc(C=O)c(OC(C)=O)cc3C[C@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C27H28F3NO5/c1-15-8-18-12-23(36-16(2)33)19(13-32)11-20(18)26(31(15)14-27(3,4)30)25-21(28)9-17(10-22(25)29)6-7-24(34)35-5/h6-7,9-13,15,26H,8,14H2,1-5H3/b7-6+/t15-,26+/m0/s1
InChIKeyISIURCSQORTLRU-MNHVNTBNSA-N
MW503.52 g/mol
LogP4.97
Rot. Bonds7

About methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 135356331) has the molecular formula C27H28F3NO5 and a molecular weight of 503.52 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
PubChem CID135356331
Molecular FormulaC27H28F3NO5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Namemethyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@H]2c3cc(C=O)c(OC(C)=O)cc3C[C@H](C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C27H28F3NO5/c1-15-8-18-12-23(36-16(2)33)19(13-32)11-20(18)26(31(15)14-27(3,4)30)25-21(28)9-17(10-22(25)29)6-7-24(34)35-5/h6-7,9-13,15,26H,8,14H2,1-5H3/b7-6+/t15-,26+/m0/s1
InChIKeyISIURCSQORTLRU-MNHVNTBNSA-N
XLogP4.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (CID 135356331) is methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c([C@H]2c3cc(C=O)c(OC(C)=O)cc3C[C@H](C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The InChIKey is ISIURCSQORTLRU-MNHVNTBNSA-N. The full InChI is InChI=1S/C27H28F3NO5/c1-15-8-18-12-23(36-16(2)33)19(13-32)11-20(18)26(31(15)14-27(3,4)30)25-21(28)9-17(10-22(25)29)6-7-24(34)35-5/h6-7,9-13,15,26H,8,14H2,1-5H3/b7-6+/t15-,26+/m0/s1.
What are the key properties of methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?
methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 503.52 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 135356331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).