(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C23H23N3O5 — CID 11854189

IUPAC(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CO)CN1c1ccc2cc(-c3ccccc3N3CCOCC3)[nH]c(=O)c2c1
InChIInChI=1S/C23H23N3O5/c27-14-17-13-26(23(29)31-17)16-6-5-15-11-20(24-22(28)19(15)12-16)18-3-1-2-4-21(18)25-7-9-30-10-8-25/h1-6,11-12,17,27H,7-10,13-14H2,(H,24,28)/t17-/m0/s1
InChIKeyWOKOFTGHGRMHAS-KRWDZBQOSA-N
MW421.45 g/mol
LogP2.35
Rot. Bonds4

About (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 11854189) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID11854189
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@H](CO)CN1c1ccc2cc(-c3ccccc3N3CCOCC3)[nH]c(=O)c2c1
InChIInChI=1S/C23H23N3O5/c27-14-17-13-26(23(29)31-17)16-6-5-15-11-20(24-22(28)19(15)12-16)18-3-1-2-4-21(18)25-7-9-30-10-8-25/h1-6,11-12,17,27H,7-10,13-14H2,(H,24,28)/t17-/m0/s1
InChIKeyWOKOFTGHGRMHAS-KRWDZBQOSA-N
XLogP2.35
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 11854189) is (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1O[C@H](CO)CN1c1ccc2cc(-c3ccccc3N3CCOCC3)[nH]c(=O)c2c1.
What is the InChIKey of (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is WOKOFTGHGRMHAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-14-17-13-26(23(29)31-17)16-6-5-15-11-20(24-22(28)19(15)12-16)18-3-1-2-4-21(18)25-7-9-30-10-8-25/h1-6,11-12,17,27H,7-10,13-14H2,(H,24,28)/t17-/m0/s1.
What are the key properties of (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
(5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 421.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethyl)-3-[3-(2-morpholin-4-ylphenyl)-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11854189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).