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

C26H28FN5O2 — CID 118679252

IUPAC4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-29-25(33)16-2-5-19(6-3-16)31-8-10-32(11-9-31)20-7-4-17(12-20)24-15-21-22(26(34)30-24)13-18(27)14-23(21)28/h2-3,5-6,12-15,20H,4,7-11,28H2,1H3,(H,29,33)(H,30,34)/t20-/m1/s1
InChIKeyGGANDRTZUZKRDV-HXUWFJFHSA-N
MW461.54 g/mol
LogP2.98
Rot. Bonds4

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

4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 118679252) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide
PubChem CID118679252
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-29-25(33)16-2-5-19(6-3-16)31-8-10-32(11-9-31)20-7-4-17(12-20)24-15-21-22(26(34)30-24)13-18(27)14-23(21)28/h2-3,5-6,12-15,20H,4,7-11,28H2,1H3,(H,29,33)(H,30,34)/t20-/m1/s1
InChIKeyGGANDRTZUZKRDV-HXUWFJFHSA-N
XLogP2.98
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 118679214
7-[(3R)-3-[4-(2,3-dihydro-1H-inden-5-yl)piperazin-1-yl]cyclopenten-1-yl]-6H-1,6-naphthyridin-5-one
CID 126619594
N-(2-amino-5-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 167931145
5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964801
N-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 59145502
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
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CID 119902192
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
N-methyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716807
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
4-(4-cyclohexylpiperazin-1-yl)benzohydrazide
CID 20655195
N-(4-fluorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]benzamide
CID 174859465

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide (CID 118679252) is 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is GGANDRTZUZKRDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-29-25(33)16-2-5-19(6-3-16)31-8-10-32(11-9-31)20-7-4-17(12-20)24-15-21-22(26(34)30-24)13-18(27)14-23(21)28/h2-3,5-6,12-15,20H,4,7-11,28H2,1H3,(H,29,33)(H,30,34)/t20-/m1/s1.
What are the key properties of 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide?
4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 461.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 118679252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).