6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

C21H23ClFNO5 — CID 123495532

IUPAC6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3cc(F)c4c(c3)NCCO4)c2)CC(O)C1O
InChIInChI=1S/C21H23ClFNO5/c22-14-2-1-12(18-9-17(26)20(27)19(10-25)29-18)8-13(14)5-11-6-15(23)21-16(7-11)24-3-4-28-21/h1-2,6-8,17-20,24-27H,3-5,9-10H2
InChIKeyGOCZBEFROABWHJ-UHFFFAOYSA-N
MW423.87 g/mol
LogP2.42
Rot. Bonds4

About 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123495532) has the molecular formula C21H23ClFNO5 and a molecular weight of 423.87 g/mol. Its IUPAC name is 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID123495532
Molecular FormulaC21H23ClFNO5
Molecular Weight423.87 g/mol
Exact Mass423.12
IUPAC Name6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3cc(F)c4c(c3)NCCO4)c2)CC(O)C1O
InChIInChI=1S/C21H23ClFNO5/c22-14-2-1-12(18-9-17(26)20(27)19(10-25)29-18)8-13(14)5-11-6-15(23)21-16(7-11)24-3-4-28-21/h1-2,6-8,17-20,24-27H,3-5,9-10H2
InChIKeyGOCZBEFROABWHJ-UHFFFAOYSA-N
XLogP2.42
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123368605
(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
(2R,3S,4R)-6-(4-fluorophenyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 101183405
(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145183266
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
CID 143726250
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 126552895
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3,5-difluoro-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107701
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
CID 137410201
(3S)-6-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410099
(3S)-6-[7-chloro-6-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410232

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 123495532) is 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is OCC1OC(c2ccc(Cl)c(Cc3cc(F)c4c(c3)NCCO4)c2)CC(O)C1O.
What is the InChIKey of 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GOCZBEFROABWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5/c22-14-2-1-12(18-9-17(26)20(27)19(10-25)29-18)8-13(14)5-11-6-15(23)21-16(7-11)24-3-4-28-21/h1-2,6-8,17-20,24-27H,3-5,9-10H2.
What are the key properties of 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 423.87 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123495532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).