(4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H17FN2O4 — CID 156795929

IUPAC(4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O4/c23-17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-24(21)22(26)29-19-11-9-18(10-12-19)25(27)28/h1-12,21H,13-14H2/t21-/m0/s1
InChIKeyFLCBTSKAXHPGLC-NRFANRHFSA-N
MW392.39 g/mol
LogP4.88
Rot. Bonds3

About (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

(4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156795929) has the molecular formula C22H17FN2O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID156795929
Molecular FormulaC22H17FN2O4
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Name(4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O4/c23-17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-24(21)22(26)29-19-11-9-18(10-12-19)25(27)28/h1-12,21H,13-14H2/t21-/m0/s1
InChIKeyFLCBTSKAXHPGLC-NRFANRHFSA-N
XLogP4.88
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156795929) is (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FLCBTSKAXHPGLC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17FN2O4/c23-17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-24(21)22(26)29-19-11-9-18(10-12-19)25(27)28/h1-12,21H,13-14H2/t21-/m0/s1.
What are the key properties of (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156795929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).