[6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol

C23H27FN4O — CID 10475736

IUPAC[6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol
SMILESCN1CCN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CC1(C)C
InChIInChI=1S/C23H27FN4O/c1-23(2)15-28(11-10-27(23)3)19-7-5-18(6-8-19)26-22-16(14-29)13-25-21-9-4-17(24)12-20(21)22/h4-9,12-13,29H,10-11,14-15H2,1-3H3,(H,25,26)
InChIKeyKJGIXOOWJYEMMO-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.14
Rot. Bonds4

About [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol

[6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol (PubChem CID 10475736) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol.

Molecular Properties

Compound Name[6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol
PubChem CID10475736
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name[6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol
SMILESCN1CCN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CC1(C)C
InChIInChI=1S/C23H27FN4O/c1-23(2)15-28(11-10-27(23)3)19-7-5-18(6-8-19)26-22-16(14-29)13-25-21-9-4-17(24)12-20(21)22/h4-9,12-13,29H,10-11,14-15H2,1-3H3,(H,25,26)
InChIKeyKJGIXOOWJYEMMO-UHFFFAOYSA-N
XLogP4.14
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol?
The IUPAC name of [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol (CID 10475736) is [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol.
What is the SMILES notation for [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol?
The canonical SMILES for [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol is CN1CCN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CC1(C)C.
What is the InChIKey of [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol?
The InChIKey is KJGIXOOWJYEMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-23(2)15-28(11-10-27(23)3)19-7-5-18(6-8-19)26-22-16(14-29)13-25-21-9-4-17(24)12-20(21)22/h4-9,12-13,29H,10-11,14-15H2,1-3H3,(H,25,26).
What are the key properties of [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol?
[6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol has a molecular weight of 394.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol is sourced from PubChem (CID 10475736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).