3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one

C21H26FN4O+ — CID 176560739

IUPAC3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one
SMILESCCc1ccc([C@@H]2CCC(=[N+]3CCN(c4ccc(F)cn4)CC3)C2)[nH]c1=O
InChIInChI=1S/C21H25FN4O/c1-2-15-4-7-19(24-21(15)27)16-3-6-18(13-16)25-9-11-26(12-10-25)20-8-5-17(22)14-23-20/h4-5,7-8,14,16H,2-3,6,9-13H2,1H3/p+1/t16-/m1/s1
InChIKeyKIMGKFPGJRHBRE-MRXNPFEDSA-O
MW369.46 g/mol
LogP2.71
Rot. Bonds3

About 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one

3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one (PubChem CID 176560739) has the molecular formula C21H26FN4O+ and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one
PubChem CID176560739
Molecular FormulaC21H26FN4O+
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Name3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one
SMILESCCc1ccc([C@@H]2CCC(=[N+]3CCN(c4ccc(F)cn4)CC3)C2)[nH]c1=O
InChIInChI=1S/C21H25FN4O/c1-2-15-4-7-19(24-21(15)27)16-3-6-18(13-16)25-9-11-26(12-10-25)20-8-5-17(22)14-23-20/h4-5,7-8,14,16H,2-3,6,9-13H2,1H3/p+1/t16-/m1/s1
InChIKeyKIMGKFPGJRHBRE-MRXNPFEDSA-O
XLogP2.71
TPSA52.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one?
The IUPAC name of 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one (CID 176560739) is 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one?
The canonical SMILES for 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one is CCc1ccc([C@@H]2CCC(=[N+]3CCN(c4ccc(F)cn4)CC3)C2)[nH]c1=O.
What is the InChIKey of 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one?
The InChIKey is KIMGKFPGJRHBRE-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H25FN4O/c1-2-15-4-7-19(24-21(15)27)16-3-6-18(13-16)25-9-11-26(12-10-25)20-8-5-17(22)14-23-20/h4-5,7-8,14,16H,2-3,6,9-13H2,1H3/p+1/t16-/m1/s1.
What are the key properties of 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one?
3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one has a molecular weight of 369.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(1R)-3-[4-(5-fluoro-2-pyridinyl)piperazin-1-ium-1-ylidene]cyclopentyl]-1H-pyridin-2-one is sourced from PubChem (CID 176560739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).