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

C24H25FN2O4 — CID 174158024

IUPAC[(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
SMILESCC=C1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)O
InChIInChI=1S/C24H25FN2O4/c1-2-15-14-31-21(13-20(15)26-24(29)30)23(28)27-12-11-16-5-3-4-6-19(16)22(27)17-7-9-18(25)10-8-17/h2-10,20-22,26H,11-14H2,1H3,(H,29,30)/t20-,21-,22-/m0/s1
InChIKeyRGUUSLIOXGWINB-FKBYEOEOSA-N
MW424.47 g/mol
LogP3.67
Rot. Bonds3

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

[(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid (PubChem CID 174158024) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
PubChem CID174158024
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
SMILESCC=C1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)O
InChIInChI=1S/C24H25FN2O4/c1-2-15-14-31-21(13-20(15)26-24(29)30)23(28)27-12-11-16-5-3-4-6-19(16)22(27)17-7-9-18(25)10-8-17/h2-10,20-22,26H,11-14H2,1H3,(H,29,30)/t20-,21-,22-/m0/s1
InChIKeyRGUUSLIOXGWINB-FKBYEOEOSA-N
XLogP3.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
[(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
[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
CID 170451541
[(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
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
(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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
CID 170451560
[(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
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
N-[(3R,4S,6R)-4-amino-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
CID 163402106
[(4aR,7R,8aS)-1,4-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536888

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
The IUPAC name of [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid (CID 174158024) is [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid is CC=C1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)O.
What is the InChIKey of [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
The InChIKey is RGUUSLIOXGWINB-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-2-15-14-31-21(13-20(15)26-24(29)30)23(28)27-12-11-16-5-3-4-6-19(16)22(27)17-7-9-18(25)10-8-17/h2-10,20-22,26H,11-14H2,1H3,(H,29,30)/t20-,21-,22-/m0/s1.
What are the key properties of [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid?
[(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid has a molecular weight of 424.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 174158024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).