(7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone

C20H21FN2O3 — CID 46233578

IUPAC(7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)Oc2ccc(F)cc2C3(C)O)CC1
InChIInChI=1S/C20H21FN2O3/c1-20(25)15-5-3-13(19(24)23-9-7-22(2)8-10-23)11-18(15)26-17-6-4-14(21)12-16(17)20/h3-6,11-12,25H,7-10H2,1-2H3
InChIKeyKKMHJHIDMHNWKZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.57
Rot. Bonds1

About (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone

(7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 46233578) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID46233578
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)Oc2ccc(F)cc2C3(C)O)CC1
InChIInChI=1S/C20H21FN2O3/c1-20(25)15-5-3-13(19(24)23-9-7-22(2)8-10-23)11-18(15)26-17-6-4-14(21)12-16(17)20/h3-6,11-12,25H,7-10H2,1-2H3
InChIKeyKKMHJHIDMHNWKZ-UHFFFAOYSA-N
XLogP2.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone (CID 46233578) is (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3c(c2)Oc2ccc(F)cc2C3(C)O)CC1.
What is the InChIKey of (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KKMHJHIDMHNWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-20(25)15-5-3-13(19(24)23-9-7-22(2)8-10-23)11-18(15)26-17-6-4-14(21)12-16(17)20/h3-6,11-12,25H,7-10H2,1-2H3.
What are the key properties of (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
(7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 356.40 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-9-hydroxy-9-methylxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46233578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).