(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol

C20H21Cl2FN2O5 — CID 137473327

IUPAC(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol
SMILESOC1Nc2c(Cl)ccc(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)c2CO1
InChIInChI=1S/C20H21Cl2FN2O5/c21-11-1-3-15(14(23)7-11)25-6-5-20(28,17(26)8-25)10-30-16-4-2-13(22)18-12(16)9-29-19(27)24-18/h1-4,7,17,19,24,26-28H,5-6,8-10H2/t17-,19?,20-/m1/s1
InChIKeyANBPWPQANGJJSG-WWJDGXJASA-N
MW459.30 g/mol
LogP2.73
Rot. Bonds4

About (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol

(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol (PubChem CID 137473327) has the molecular formula C20H21Cl2FN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol
PubChem CID137473327
Molecular FormulaC20H21Cl2FN2O5
Molecular Weight459.30 g/mol
Exact Mass458.08
IUPAC Name(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol
SMILESOC1Nc2c(Cl)ccc(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)c2CO1
InChIInChI=1S/C20H21Cl2FN2O5/c21-11-1-3-15(14(23)7-11)25-6-5-20(28,17(26)8-25)10-30-16-4-2-13(22)18-12(16)9-29-19(27)24-18/h1-4,7,17,19,24,26-28H,5-6,8-10H2/t17-,19?,20-/m1/s1
InChIKeyANBPWPQANGJJSG-WWJDGXJASA-N
XLogP2.73
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol (CID 137473327) is (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol is OC1Nc2c(Cl)ccc(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)c2CO1.
What is the InChIKey of (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol?
The InChIKey is ANBPWPQANGJJSG-WWJDGXJASA-N. The full InChI is InChI=1S/C20H21Cl2FN2O5/c21-11-1-3-15(14(23)7-11)25-6-5-20(28,17(26)8-25)10-30-16-4-2-13(22)18-12(16)9-29-19(27)24-18/h1-4,7,17,19,24,26-28H,5-6,8-10H2/t17-,19?,20-/m1/s1.
What are the key properties of (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol?
(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol has a molecular weight of 459.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol is sourced from PubChem (CID 137473327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).