[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate

C23H23FN2O4 — CID 175947593

IUPAC[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate
SMILESC=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC(N)=O
InChIInChI=1S/C23H23FN2O4/c1-14-12-19(29-13-20(14)30-23(25)28)22(27)26-11-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,19-21H,1,10-13H2,(H2,25,28)/t19-,20-,21-/m0/s1
InChIKeyJWKRSMMXGLBFEL-ACRUOGEOSA-N
MW410.45 g/mol
LogP3.11
Rot. Bonds3

About [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate

[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate (PubChem CID 175947593) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate
PubChem CID175947593
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate
SMILESC=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC(N)=O
InChIInChI=1S/C23H23FN2O4/c1-14-12-19(29-13-20(14)30-23(25)28)22(27)26-11-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,19-21H,1,10-13H2,(H2,25,28)/t19-,20-,21-/m0/s1
InChIKeyJWKRSMMXGLBFEL-ACRUOGEOSA-N
XLogP3.11
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
CID 170451560
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(2R,5R)-5-(1-aminoethenyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111330
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenoxyoxan-2-yl]methanone
CID 169221370
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221350
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate?
The IUPAC name of [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate (CID 175947593) is [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate.
What is the SMILES notation for [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate?
The canonical SMILES for [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate is C=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC(N)=O.
What is the InChIKey of [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate?
The InChIKey is JWKRSMMXGLBFEL-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-14-12-19(29-13-20(14)30-23(25)28)22(27)26-11-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,19-21H,1,10-13H2,(H2,25,28)/t19-,20-,21-/m0/s1.
What are the key properties of [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate?
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate has a molecular weight of 410.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate is sourced from PubChem (CID 175947593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).