2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one

C22H25FN2O4 — CID 141386050

IUPAC2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(F)c(C2CC(=O)c3cc(N4CCN[C@@H](C)C4)ccc3O2)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-13-12-25(7-6-24-13)14-4-5-19-16(8-14)18(26)11-20(29-19)15-9-21(27-2)22(28-3)10-17(15)23/h4-5,8-10,13,20,24H,6-7,11-12H2,1-3H3/t13-,20?/m0/s1
InChIKeyBPYSKYWCXPOXKO-SZQRVLIRSA-N
MW400.45 g/mol
LogP3.35
Rot. Bonds4

About 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one

2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one (PubChem CID 141386050) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
PubChem CID141386050
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(F)c(C2CC(=O)c3cc(N4CCN[C@@H](C)C4)ccc3O2)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-13-12-25(7-6-24-13)14-4-5-19-16(8-14)18(26)11-20(29-19)15-9-21(27-2)22(28-3)10-17(15)23/h4-5,8-10,13,20,24H,6-7,11-12H2,1-3H3/t13-,20?/m0/s1
InChIKeyBPYSKYWCXPOXKO-SZQRVLIRSA-N
XLogP3.35
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one (CID 141386050) is 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one is COc1cc(F)c(C2CC(=O)c3cc(N4CCN[C@@H](C)C4)ccc3O2)cc1OC.
What is the InChIKey of 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
The InChIKey is BPYSKYWCXPOXKO-SZQRVLIRSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-13-12-25(7-6-24-13)14-4-5-19-16(8-14)18(26)11-20(29-19)15-9-21(27-2)22(28-3)10-17(15)23/h4-5,8-10,13,20,24H,6-7,11-12H2,1-3H3/t13-,20?/m0/s1.
What are the key properties of 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one has a molecular weight of 400.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 141386050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).