(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid

C26H23ClFN3O4 — CID 67183343

IUPAC(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(Cl)ccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-19-8-11-21-23(15-19)29-30-31(25(21)33)14-13-22(26(34)35)24(32)12-3-16-1-4-17(5-2-16)18-6-9-20(28)10-7-18/h1-2,4-11,15,22,24,32H,3,12-14H2,(H,34,35)/t22-,24+/m0/s1
InChIKeyAPKZQOOZIQYTBJ-LADGPHEKSA-N
MW495.94 g/mol
LogP4.34
Rot. Bonds9

About (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid

(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 67183343) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID67183343
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(Cl)ccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-19-8-11-21-23(15-19)29-30-31(25(21)33)14-13-22(26(34)35)24(32)12-3-16-1-4-17(5-2-16)18-6-9-20(28)10-7-18/h1-2,4-11,15,22,24,32H,3,12-14H2,(H,34,35)/t22-,24+/m0/s1
InChIKeyAPKZQOOZIQYTBJ-LADGPHEKSA-N
XLogP4.34
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid (CID 67183343) is (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid is O=C(O)[C@@H](CCn1nnc2cc(Cl)ccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is APKZQOOZIQYTBJ-LADGPHEKSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c27-19-8-11-21-23(15-19)29-30-31(25(21)33)14-13-22(26(34)35)24(32)12-3-16-1-4-17(5-2-16)18-6-9-20(28)10-7-18/h1-2,4-11,15,22,24,32H,3,12-14H2,(H,34,35)/t22-,24+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 495.94 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67183343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).