(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol

C27H30F3N3O3 — CID 134447251

IUPAC(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol
SMILESCCc1noc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(O)O)cc2F)n1
InChIInChI=1S/C27H30F3N3O3/c1-5-22-31-26(36-32-22)17-7-8-19-18(13-17)10-15(2)33(14-27(3,4)30)25(19)24-20(28)11-16(12-21(24)29)6-9-23(34)35/h6-9,11-13,15,23,25,34-35H,5,10,14H2,1-4H3/b9-6+
InChIKeyBBHNTNTWSBPACO-RMKNXTFCSA-N
MW501.55 g/mol
LogP4.99
Rot. Bonds7

About (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol

(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol (PubChem CID 134447251) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol.

Molecular Properties

Compound Name(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol
PubChem CID134447251
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol
SMILESCCc1noc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(O)O)cc2F)n1
InChIInChI=1S/C27H30F3N3O3/c1-5-22-31-26(36-32-22)17-7-8-19-18(13-17)10-15(2)33(14-27(3,4)30)25(19)24-20(28)11-16(12-21(24)29)6-9-23(34)35/h6-9,11-13,15,23,25,34-35H,5,10,14H2,1-4H3/b9-6+
InChIKeyBBHNTNTWSBPACO-RMKNXTFCSA-N
XLogP4.99
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol?
The IUPAC name of (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol (CID 134447251) is (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol.
What is the SMILES notation for (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol?
The canonical SMILES for (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol is CCc1noc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(O)O)cc2F)n1.
What is the InChIKey of (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol?
The InChIKey is BBHNTNTWSBPACO-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-5-22-31-26(36-32-22)17-7-8-19-18(13-17)10-15(2)33(14-27(3,4)30)25(19)24-20(28)11-16(12-21(24)29)6-9-23(34)35/h6-9,11-13,15,23,25,34-35H,5,10,14H2,1-4H3/b9-6+.
What are the key properties of (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol?
(E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol has a molecular weight of 501.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-ene-1,1-diol is sourced from PubChem (CID 134447251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).