[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid

C23H23F3N2O5 — CID 170451541

IUPAC[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@H]1OC(F)F
InChIInChI=1S/C23H23F3N2O5/c24-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-28(20)21(29)18-11-17(27-23(30)31)19(12-32-18)33-22(25)26/h1-8,17-20,22,27H,9-12H2,(H,30,31)/t17-,18+,19+,20-/m0/s1
InChIKeyUGSKJEWWQNMXFJ-NMLBUPMWSA-N
MW464.44 g/mol
LogP3.33
Rot. Bonds5

About [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid

[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid (PubChem CID 170451541) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
PubChem CID170451541
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@H]1OC(F)F
InChIInChI=1S/C23H23F3N2O5/c24-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-28(20)21(29)18-11-17(27-23(30)31)19(12-32-18)33-22(25)26/h1-8,17-20,22,27H,9-12H2,(H,30,31)/t17-,18+,19+,20-/m0/s1
InChIKeyUGSKJEWWQNMXFJ-NMLBUPMWSA-N
XLogP3.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid
CID 174158020
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamic acid
CID 170451561
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
[(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,4S,5S)-4-hydroxy-5-phenoxyoxan-2-yl]methanone
CID 169221370
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401869
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2R)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401802
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone
CID 167111374
[(3aR,6R,7aS)-2,3a,4,6,7,7a-hexahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536918
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
(3aS,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
CID 163402055

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
The IUPAC name of [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid (CID 170451541) is [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid is O=C(O)N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@H]1OC(F)F.
What is the InChIKey of [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
The InChIKey is UGSKJEWWQNMXFJ-NMLBUPMWSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c24-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-28(20)21(29)18-11-17(27-23(30)31)19(12-32-18)33-22(25)26/h1-8,17-20,22,27H,9-12H2,(H,30,31)/t17-,18+,19+,20-/m0/s1.
What are the key properties of [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid has a molecular weight of 464.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 170451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).