3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

C18H18FN3O2 — CID 141376463

IUPAC3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(N3CCNCC3)ccc2CC1c1ccncc1F
InChIInChI=1S/C18H18FN3O2/c19-16-11-21-4-3-14(16)15-9-12-1-2-13(10-17(12)24-18(15)23)22-7-5-20-6-8-22/h1-4,10-11,15,20H,5-9H2
InChIKeyXLYUFPMERNFHTQ-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.88
Rot. Bonds2

About 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (PubChem CID 141376463) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
PubChem CID141376463
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(N3CCNCC3)ccc2CC1c1ccncc1F
InChIInChI=1S/C18H18FN3O2/c19-16-11-21-4-3-14(16)15-9-12-1-2-13(10-17(12)24-18(15)23)22-7-5-20-6-8-22/h1-4,10-11,15,20H,5-9H2
InChIKeyXLYUFPMERNFHTQ-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376524
7-(1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-yl-3,4-dihydrochromen-2-one
CID 141376538
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612
3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
CID 141376481
7-(4-methylpiperazin-1-yl)-3-(1-methylpyrazol-3-yl)-3,4-dihydrochromen-2-one
CID 141376412
3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376420
3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376638
2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386086
3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376630
1-(3,4-difluorophenyl)piperazine
CID 2783122
3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one
CID 141376557
6-piperazin-1-yl-2,3-dihydroisoindol-1-one
CID 130366423

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (CID 141376463) is 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is O=C1Oc2cc(N3CCNCC3)ccc2CC1c1ccncc1F.
What is the InChIKey of 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The InChIKey is XLYUFPMERNFHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-16-11-21-4-3-14(16)15-9-12-1-2-13(10-17(12)24-18(15)23)22-7-5-20-6-8-22/h1-4,10-11,15,20H,5-9H2.
What are the key properties of 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one has a molecular weight of 327.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).