(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H14FN3O3 — CID 133270513

IUPAC(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FN3O3/c17-13-8-12(20(22)23)5-6-14(13)19-9-11-4-2-1-3-10(11)7-15(19)16(18)21/h1-6,8,15H,7,9H2,(H2,18,21)/t15-/m0/s1
InChIKeyLPVDDAJSWXFPJD-HNNXBMFYSA-N
MW315.30 g/mol
LogP2.15
Rot. Bonds3

About (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 133270513) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID133270513
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FN3O3/c17-13-8-12(20(22)23)5-6-14(13)19-9-11-4-2-1-3-10(11)7-15(19)16(18)21/h1-6,8,15H,7,9H2,(H2,18,21)/t15-/m0/s1
InChIKeyLPVDDAJSWXFPJD-HNNXBMFYSA-N
XLogP2.15
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.15
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-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10925945
(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270448
2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11001000
(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934902
(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261554
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
1-(2-fluoro-4-nitrophenyl)-2-thiophen-2-ylpyrrolidine
CID 42960310

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 133270513) is (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LPVDDAJSWXFPJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-13-8-12(20(22)23)5-6-14(13)19-9-11-4-2-1-3-10(11)7-15(19)16(18)21/h1-6,8,15H,7,9H2,(H2,18,21)/t15-/m0/s1.
What are the key properties of (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 315.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 133270513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).