2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one

C18H18FN3O2 — CID 141386086

IUPAC2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cncc(F)c2)Oc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C18H18FN3O2/c19-13-7-12(10-21-11-13)18-9-16(23)15-8-14(1-2-17(15)24-18)22-5-3-20-4-6-22/h1-2,7-8,10-11,18,20H,3-6,9H2
InChIKeyBXAUGMXKFBSTPB-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.34
Rot. Bonds2

About 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one

2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one (PubChem CID 141386086) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
PubChem CID141386086
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cncc(F)c2)Oc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C18H18FN3O2/c19-13-7-12(10-21-11-13)18-9-16(23)15-8-14(1-2-17(15)24-18)22-5-3-20-4-6-22/h1-2,7-8,10-11,18,20H,3-6,9H2
InChIKeyBXAUGMXKFBSTPB-UHFFFAOYSA-N
XLogP2.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one (CID 141386086) is 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one is O=C1CC(c2cncc(F)c2)Oc2ccc(N3CCNCC3)cc21.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
The InChIKey is BXAUGMXKFBSTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-13-7-12(10-21-11-13)18-9-16(23)15-8-14(1-2-17(15)24-18)22-5-3-20-4-6-22/h1-2,7-8,10-11,18,20H,3-6,9H2.
What are the key properties of 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one has a molecular weight of 327.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 141386086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).