[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone

C22H21FN2O4 — CID 156795915

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone
SMILESC=C(O)C1([N+](=O)[O-])CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C22H21FN2O4/c1-14(26)22(25(28)29)12-17(13-22)21(27)24-11-10-15-4-2-3-5-19(15)20(24)16-6-8-18(23)9-7-16/h2-9,17,20,26H,1,10-13H2/t17?,20-,22?/m0/s1
InChIKeyBRTUVXMCSBTTOY-DHHCDUQHSA-N
MW396.42 g/mol
LogP3.80
Rot. Bonds4

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone (PubChem CID 156795915) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone
PubChem CID156795915
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone
SMILESC=C(O)C1([N+](=O)[O-])CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C22H21FN2O4/c1-14(26)22(25(28)29)12-17(13-22)21(27)24-11-10-15-4-2-3-5-19(15)20(24)16-6-8-18(23)9-7-16/h2-9,17,20,26H,1,10-13H2/t17?,20-,22?/m0/s1
InChIKeyBRTUVXMCSBTTOY-DHHCDUQHSA-N
XLogP3.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402424
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402238
[(2R,5R)-5-(1-aminoethenyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111330
(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
CID 175484973
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506287
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
[(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 [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone (CID 156795915) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone is C=C(O)C1([N+](=O)[O-])CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone?
The InChIKey is BRTUVXMCSBTTOY-DHHCDUQHSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-14(26)22(25(28)29)12-17(13-22)21(27)24-11-10-15-4-2-3-5-19(15)20(24)16-6-8-18(23)9-7-16/h2-9,17,20,26H,1,10-13H2/t17?,20-,22?/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone has a molecular weight of 396.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone is sourced from PubChem (CID 156795915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).