5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine

C13H17ClFN3O — CID 162345509

IUPAC5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1COc2c(c(Cl)cc(F)c2N2CCNCC2)N1
InChIInChI=1S/C13H17ClFN3O/c1-8-7-19-13-11(17-8)9(14)6-10(15)12(13)18-4-2-16-3-5-18/h6,8,16-17H,2-5,7H2,1H3
InChIKeySRNSJHULYSQZIL-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.08
Rot. Bonds1

About 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine

5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 162345509) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID162345509
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1COc2c(c(Cl)cc(F)c2N2CCNCC2)N1
InChIInChI=1S/C13H17ClFN3O/c1-8-7-19-13-11(17-8)9(14)6-10(15)12(13)18-4-2-16-3-5-18/h6,8,16-17H,2-5,7H2,1H3
InChIKeySRNSJHULYSQZIL-UHFFFAOYSA-N
XLogP2.08
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
CID 135369850
1-(4-tert-butyl-2,6-difluorophenyl)piperazine
CID 164933901
1-(2,6-dichloro-4-methylphenyl)piperazine
CID 166899180
1-(4-chloro-3,5-difluorophenyl)piperazine
CID 84795776
6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-6-[4-(N'-isocyanocarbamimidoyl)piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N'-isocyanopiperazine-1-carboximidamide;methane;piperazine
CID 160830311
1-(2,3,5,6-tetrafluorophenyl)piperazine
CID 21363751
1-(3-chloro-4-fluorophenyl)-7-methyl-1,4-diazepane
CID 82293523
1-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 84800463
3-chloro-6-fluoro-4-methyl-2-piperazin-1-ylphenol
CID 84802721
1-(2,6-dichloro-4-fluorophenyl)-3-methylpiperazine
CID 83081604
11-chloro-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 162345492
5,7-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 82232288

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine (CID 162345509) is 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine is CC1COc2c(c(Cl)cc(F)c2N2CCNCC2)N1.
What is the InChIKey of 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is SRNSJHULYSQZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c1-8-7-19-13-11(17-8)9(14)6-10(15)12(13)18-4-2-16-3-5-18/h6,8,16-17H,2-5,7H2,1H3.
What are the key properties of 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine?
5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 285.75 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-3-methyl-8-piperazin-1-yl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 162345509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).