N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C20H21FN4O3 — CID 120881764

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21FN4O3/c21-19-15-7-8-22-12-14(15)3-5-16(19)23-20(26)13-4-6-17(18(11-13)25(27)28)24-9-1-2-10-24/h3-6,11,22H,1-2,7-10,12H2,(H,23,26)
InChIKeyIWITVFGAQDAGRO-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.23
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 120881764) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID120881764
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21FN4O3/c21-19-15-7-8-22-12-14(15)3-5-16(19)23-20(26)13-4-6-17(18(11-13)25(27)28)24-9-1-2-10-24/h3-6,11,22H,1-2,7-10,12H2,(H,23,26)
InChIKeyIWITVFGAQDAGRO-UHFFFAOYSA-N
XLogP3.23
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509791
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 110838730
N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 52725272
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 120881764) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc2c(c1F)CCNC2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is IWITVFGAQDAGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-19-15-7-8-22-12-14(15)3-5-16(19)23-20(26)13-4-6-17(18(11-13)25(27)28)24-9-1-2-10-24/h3-6,11,22H,1-2,7-10,12H2,(H,23,26).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 384.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 120881764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).