(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H13FN2O4 — CID 86816795

IUPAC(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(O)cc1F)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H13FN2O4/c17-15-8-13(20)3-4-14(15)16(21)18-6-5-10-1-2-12(19(22)23)7-11(10)9-18/h1-4,7-8,20H,5-6,9H2
InChIKeyJZEOOKBMVVQSME-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.64
Rot. Bonds2

About (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 86816795) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID86816795
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(O)cc1F)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H13FN2O4/c17-15-8-13(20)3-4-14(15)16(21)18-6-5-10-1-2-12(19(22)23)7-11(10)9-18/h1-4,7-8,20H,5-6,9H2
InChIKeyJZEOOKBMVVQSME-UHFFFAOYSA-N
XLogP2.64
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
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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Related Compounds

(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
(3-fluoro-4-pyridinyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 64949904
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 57445277
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721490
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82809173
7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 154774978

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 86816795) is (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(O)cc1F)N1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JZEOOKBMVVQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-15-8-13(20)3-4-14(15)16(21)18-6-5-10-1-2-12(19(22)23)7-11(10)9-18/h1-4,7-8,20H,5-6,9H2.
What are the key properties of (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 316.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 86816795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).