(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

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

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Related Compounds

(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 46233522
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
(2-methyl-1,3-dihydroisoindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 59274108
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 42820824
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
(7-fluoroquinolin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 110489748
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
(1-methyl-2,3-dihydroindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 110485510
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 56592145
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041

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).