ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate

C27H27FN4O5 — CID 118679214

IUPACethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C3C=C(c4cc5c([N+](=O)[O-])cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C27H27FN4O5/c1-2-37-27(34)17-3-6-20(7-4-17)30-9-11-31(12-10-30)21-8-5-18(13-21)24-16-22-23(26(33)29-24)14-19(28)15-25(22)32(35)36/h3-4,6-7,13-16,21H,2,5,8-12H2,1H3,(H,29,33)
InChIKeyOZTYIDBFNSZMDN-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate

ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate (PubChem CID 118679214) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate
PubChem CID118679214
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Nameethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C3C=C(c4cc5c([N+](=O)[O-])cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C27H27FN4O5/c1-2-37-27(34)17-3-6-20(7-4-17)30-9-11-31(12-10-30)21-8-5-18(13-21)24-16-22-23(26(33)29-24)14-19(28)15-25(22)32(35)36/h3-4,6-7,13-16,21H,2,5,8-12H2,1H3,(H,29,33)
InChIKeyOZTYIDBFNSZMDN-UHFFFAOYSA-N
XLogP4.12
TPSA108.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate (CID 118679214) is ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C3C=C(c4cc5c([N+](=O)[O-])cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate?
The InChIKey is OZTYIDBFNSZMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-2-37-27(34)17-3-6-20(7-4-17)30-9-11-31(12-10-30)21-8-5-18(13-21)24-16-22-23(26(33)29-24)14-19(28)15-25(22)32(35)36/h3-4,6-7,13-16,21H,2,5,8-12H2,1H3,(H,29,33).
What are the key properties of ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate?
ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate has a molecular weight of 506.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(7-fluoro-5-nitro-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzoate is sourced from PubChem (CID 118679214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).