4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide

C24H28FN5O2 — CID 126483601

IUPAC4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H28FN5O2/c1-27-23(31)16-4-6-19(7-5-16)30-11-9-29(10-12-30)8-2-3-18-15-20-21(24(32)28-18)13-17(25)14-22(20)26/h4-7,13-15H,2-3,8-12,26H2,1H3,(H,27,31)(H,28,32)
InChIKeyNSRSVDVZPFIILV-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.36
Rot. Bonds6

About 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide

4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 126483601) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID126483601
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H28FN5O2/c1-27-23(31)16-4-6-19(7-5-16)30-11-9-29(10-12-30)8-2-3-18-15-20-21(24(32)28-18)13-17(25)14-22(20)26/h4-7,13-15H,2-3,8-12,26H2,1H3,(H,27,31)(H,28,32)
InChIKeyNSRSVDVZPFIILV-UHFFFAOYSA-N
XLogP2.36
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide (CID 126483601) is 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is NSRSVDVZPFIILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-27-23(31)16-4-6-19(7-5-16)30-11-9-29(10-12-30)8-2-3-18-15-20-21(24(32)28-18)13-17(25)14-22(20)26/h4-7,13-15H,2-3,8-12,26H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide?
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 437.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 126483601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).