(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H30ClNO6 — CID 52914179

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)N(CC3CC3)CCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30ClNO6/c26-18-5-4-16(25-24(31)23(30)22(29)21(13-28)33-25)11-17(18)9-15-3-6-20-19(10-15)27(7-8-32-20)12-14-1-2-14/h3-6,10-11,14,21-25,28-31H,1-2,7-9,12-13H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyYZJQYLKXKKISBW-RXFVIIJJSA-N
MW475.97 g/mol
LogP2.05
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52914179) has the molecular formula C25H30ClNO6 and a molecular weight of 475.97 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52914179
Molecular FormulaC25H30ClNO6
Molecular Weight475.97 g/mol
Exact Mass475.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)N(CC3CC3)CCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30ClNO6/c26-18-5-4-16(25-24(31)23(30)22(29)21(13-28)33-25)11-17(18)9-15-3-6-20-19(10-15)27(7-8-32-20)12-14-1-2-14/h3-6,10-11,14,21-25,28-31H,1-2,7-9,12-13H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyYZJQYLKXKKISBW-RXFVIIJJSA-N
XLogP2.05
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52914179) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)N(CC3CC3)CCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YZJQYLKXKKISBW-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H30ClNO6/c26-18-5-4-16(25-24(31)23(30)22(29)21(13-28)33-25)11-17(18)9-15-3-6-20-19(10-15)27(7-8-32-20)12-14-1-2-14/h3-6,10-11,14,21-25,28-31H,1-2,7-9,12-13H2/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 475.97 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52914179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).